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Benzothiazepines

Aromatic organic heterocyclic compounds that consist of benzene fused with a thiazepine ring; thiazepines are substituted thiepins, with a nitrogen replacing a carbon in the seven-membered heterocyclic compound.

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1

N,N-Didesmethyl Diltiazem Hydrochloride, TRC

CAS: 116050-35-2 Molecular Formula: C20H23ClN2O4S Molecular Weight (g/mol): 422.93 Synonym: (2S-cis)-3-(Acetyloxy)-5-(2-aminoethyl)-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one Monohydrochloride,(2S,3S)-N,N-Didemethyldiltiazem Hydrochloride SMILES: CC(=O)O[C@@H]1[C@@H](SC2=CC=CC=C2N(C1=O)CCN)C3=CC=C(C=C3)OC.Cl

CAS 116050-35-2
Molecular Weight (g/mol) 422.93
SMILES CC(=O)O[C@@H]1[C@@H](SC2=CC=CC=C2N(C1=O)CCN)C3=CC=C(C=C3)OC.Cl
Synonym (2S-cis)-3-(Acetyloxy)-5-(2-aminoethyl)-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one Monohydrochloride,(2S,3S)-N,N-Didemethyldiltiazem Hydrochloride
Molecular Formula C20H23ClN2O4S
2

N-Desmethyl Diltiazem Hydrochloride, TRC

CAS: 130606-60-9 Molecular Formula: C21 H24 N2 O4 S . Cl H Molecular Weight (g/mol): 436.95 Synonym: (2S,3S)-2-(4-Methoxyphenyl)-5-[2-(methylamino)ethyl]-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl Acetate Hydrochloride,Diltiazem Hydrochloride Imp. D (EP) as Hydrochloride,N-Desmethyl-diltiazem Hydrochloride IUPAC Name: [(2S,3S)-2-(4-methoxyphenyl)-5-[2-(methylamino)ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate;hydrochloride SMILES: Cl.CNCCN1C(=O)[C@H](OC(=O)C)[C@@H](Sc2ccccc12)c3ccc(OC)cc3

CAS 130606-60-9
Molecular Weight (g/mol) 436.95
SMILES Cl.CNCCN1C(=O)[C@H](OC(=O)C)[C@@H](Sc2ccccc12)c3ccc(OC)cc3
Synonym (2S,3S)-2-(4-Methoxyphenyl)-5-[2-(methylamino)ethyl]-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl Acetate Hydrochloride,Diltiazem Hydrochloride Imp. D (EP) as Hydrochloride,N-Desmethyl-diltiazem Hydrochloride
IUPAC Name [(2S,3S)-2-(4-methoxyphenyl)-5-[2-(methylamino)ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate;hydrochloride
Molecular Formula C21 H24 N2 O4 S . Cl H
3

N-Des[2-(2-hydroxyethoxy)ethyl] Quetiapine Dihydrochloride, TRC

CAS: 111974-74-4 Molecular Formula: C17 H17 N3 S . 2 Cl H Molecular Weight (g/mol): 368.32 Synonym: 11-(Piperazin-1-yl)dibenzo[b,f][1,4]thiazepine Dihydrochloride,Quetiapine Fumarate Imp. B (EP) as Dihydrochloride,Dibenzo[b,f][1,4]thiazepine, 11-(1-piperazinyl)-, hydrochloride (1:2),Dibenzo[b,f][1,4]thiazepine, 11-(1-piperazinyl)-, dihydrochloride (9CI),11-(1-Piperazinyl)-dibenzo[b,f][1,4]thiazepine dihydrochloride,11-Piperazin-1-yl-dibenzo[b,f][1,4]thiazepine dihydrochloride,11-Piperazinodibenzo[b,f][1,4]thiazepine dihydrochloride,Norquetiapine dihydrochloride,N-Des[2-(2-hydroxyethoxy)ethyl]quetiapine dihydrochloride IUPAC Name: 6-piperazin-1-ylbenzo[b][1,4]benzothiazepine;dihydrochloride SMILES: Cl.Cl.C1CN(CCN1)C2=Nc3ccccc3Sc4ccccc24

CAS 111974-74-4
Molecular Weight (g/mol) 368.32
SMILES Cl.Cl.C1CN(CCN1)C2=Nc3ccccc3Sc4ccccc24
Synonym 11-(Piperazin-1-yl)dibenzo[b,f][1,4]thiazepine Dihydrochloride,Quetiapine Fumarate Imp. B (EP) as Dihydrochloride,Dibenzo[b,f][1,4]thiazepine, 11-(1-piperazinyl)-, hydrochloride (1:2),Dibenzo[b,f][1,4]thiazepine, 11-(1-piperazinyl)-, dihydrochloride (9CI),11-(1-Piperazinyl)-dibenzo[b,f][1,4]thiazepine dihydrochloride,11-Piperazin-1-yl-dibenzo[b,f][1,4]thiazepine dihydrochloride,11-Piperazinodibenzo[b,f][1,4]thiazepine dihydrochloride,Norquetiapine dihydrochloride,N-Des[2-(2-hydroxyethoxy)ethyl]quetiapine dihydrochloride
IUPAC Name 6-piperazin-1-ylbenzo[b][1,4]benzothiazepine;dihydrochloride
Molecular Formula C17 H17 N3 S . 2 Cl H
6
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Thermo Scientific Chemicals Diltiazem hydrochloride, 98%

CAS: 33286-22-5 Molecular Formula: C22H26N2O4S·HCl Molecular Weight (g/mol): 450.99 MDL Number: MFCD00069252 InChI Key: HDRXZJPWHTXQRI-BHDTVMLSSA-N Synonym: diltiazem hydrochloride,diltiazem hcl,herbesser,dilzene,lacerol,masdil,tildiem,tiazac,mono-tildiem,bi-tildiem PubChem CID: 62920 ChEBI: CHEBI:645509 IUPAC Name: [(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate;hydrochloride SMILES: CC(=O)OC1C(SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC.Cl

PubChem CID 62920
CAS 33286-22-5
Molecular Weight (g/mol) 450.99
ChEBI CHEBI:645509
MDL Number MFCD00069252
SMILES CC(=O)OC1C(SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC.Cl
Synonym diltiazem hydrochloride,diltiazem hcl,herbesser,dilzene,lacerol,masdil,tildiem,tiazac,mono-tildiem,bi-tildiem
IUPAC Name [(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate;hydrochloride
InChI Key HDRXZJPWHTXQRI-BHDTVMLSSA-N
Molecular Formula C22H26N2O4S·HCl
7

3,5-dihydro-2H-1,5-benzothiazepin-4-one, TRC

CAS: 53454-43-6 Molecular Formula: C9H9NOS Molecular Weight (g/mol): 179.24 Synonym: 2,3,4,5-Tetrahydro-1,5-benzothiazepin-4-one IUPAC Name: 3,5-dihydro-2H-1,5-benzothiazepin-4-one SMILES: O=C1CCSc2ccccc2N1

CAS 53454-43-6
Molecular Weight (g/mol) 179.24
SMILES O=C1CCSc2ccccc2N1
Synonym 2,3,4,5-Tetrahydro-1,5-benzothiazepin-4-one
IUPAC Name 3,5-dihydro-2H-1,5-benzothiazepin-4-one
Molecular Formula C9H9NOS
8

(4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl)acetic acid, 97%, Thermo Scientific™

CAS: 17547-79-4 Molecular Formula: C11H11NO3S Molecular Weight (g/mol): 237.27 MDL Number: MFCD01416244 InChI Key: VCSCQLDBPVHQPW-UHFFFAOYNA-N Synonym: 4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetic acid,benzo b perhydrothiazepin-4-one-3-acetic acid,4-oxo-3,5-dihydro-2h-1,5-benzothiazepin-3-yl acetic acid,1,5-benzothiazepine-3-aceticacid, 2,3,4,5-tetrahydro-4-oxo,2-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetic acid,2-4-oxo-2h,3h,5h-benzo b 1,4-thiazepin-3-yl acetic acid,2-4-oxo-3,5-dihydro-2h-1,5-benzothiazepin-3-yl acetic acid,4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepine-3-acetic acid,4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetic acid #,1,5-benzothiazepine-3-acetic acid, 2,3,4,5-tetrahydro-4-oxo PubChem CID: 580528 IUPAC Name: 2-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)acetic acid SMILES: OC(=O)CC1CSC2=CC=CC=C2NC1=O

PubChem CID 580528
CAS 17547-79-4
Molecular Weight (g/mol) 237.27
MDL Number MFCD01416244
SMILES OC(=O)CC1CSC2=CC=CC=C2NC1=O
Synonym 4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetic acid,benzo b perhydrothiazepin-4-one-3-acetic acid,4-oxo-3,5-dihydro-2h-1,5-benzothiazepin-3-yl acetic acid,1,5-benzothiazepine-3-aceticacid, 2,3,4,5-tetrahydro-4-oxo,2-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetic acid,2-4-oxo-2h,3h,5h-benzo b 1,4-thiazepin-3-yl acetic acid,2-4-oxo-3,5-dihydro-2h-1,5-benzothiazepin-3-yl acetic acid,4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepine-3-acetic acid,4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetic acid #,1,5-benzothiazepine-3-acetic acid, 2,3,4,5-tetrahydro-4-oxo
IUPAC Name 2-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)acetic acid
InChI Key VCSCQLDBPVHQPW-UHFFFAOYNA-N
Molecular Formula C11H11NO3S