3-(Acetyloxy)-5-(2-(dimethylamino)ethyl)-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one

HCID 3076
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Basic information

CAS
34933-06-7
Standard SMILES
COc1ccc(C2Sc3ccccc3N(CCN(C)C)C(=O)C2OC(C)=O)cc1
InChIKey
HSUGRBWQSSZJOP-UHFFFAOYSA-N
Molecular formula
C22H26N2O4S
Average molar mass
414.5 g/mol
Monoisotopic mass
414.16132849

Names & identifiers

Preferred name
3-(Acetyloxy)-5-(2-(dimethylamino)ethyl)-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one
IUPAC
[5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
English name
3-acetoxy-5-[2-(dimethylamino)ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one
Molecular formula
C22H26N2O4S
Molecular weight
414.51784

Names & synonyms

34933-06-73-Acetoxy-5-(2-(dimethylamino)ethyl)-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-oneRefChem:1066966252-295-23-(Acetyloxy)-5-(2-(dimethylamino)ethyl)-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one5-[2-(Dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetateDiltiazem D4[5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate56209-45-15-(2-(Dimethylamino)ethyl)-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydrobenzo[b][1,4]thiazepin-3-yl acetate[3H](+)-cis-diltiazem[3H]-(+)-cis-diltiazem
Show more names
l-trans-Diltiazemd-trans-Diltiazem3-acetoxy-5-[2-(dimethylamino)ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one[5-(2-dimethylaminoethyl)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] ethanoate5-[2-(Dimethylamino)ethyl]-2,3,4,5-tetrahydro-2-(4-methoxyphenyl)-4-oxo-1,5-benzothiazepin-3-ol acetate1,5-Benzothiazepin-4(5H)-one, 3-(acetyloxy)-5-[2-(dimethylamino)ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-acetic acid [5-(2-dimethylaminoethyl)-4-keto-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-3-yl] ester(2S,3R)-2,3-Dihydro-2-(4-methoxyphenyl)-3-hydroxy-5-[2-(dimethylamino)ethyl]-1,5-benzothiazepine-4(5H)-one acetate(2R,3S)-2,3-Dihydro-2-(4-methoxyphenyl)-3-hydroxy-5-[2-(dimethylamino)ethyl]-1,5-benzothiazepine-4(5H)-one acetate
EINECS 252-295-2[5-(2-dimethylaminoethyl)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetateSpectrum_000244Spectrum2_001736Spectrum4_001262Spectrum5_001750Oprea1_266240BSPBio_002398

Database identifiers

CAS
34933-06-7、56209-45-1
PubChem CID
3076
DTXSID
DTXSID50881104
ChEMBL
CHEMBL603584
ChEBI
CHEBI:82814
EC Number
252-295-2、260-060-0
Nikkaji
J221.636A

Properties

Computed structural properties

XLogP
3.1
Topological polar surface area
84.4 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
6
Rotatable bonds
7
Heavy atoms
29

Experimental & physicochemical properties

Kovats Retention Index · 2 items

2927；2960；2967.1

2922.2；2919；2962.7；2970

Chemistry & industry

Pharmacology

ATC CodeC08DB01

Suppliers2 total

APAC Pharmaceutical, LLC[email protected]
Apin Chemicals Limited (UK)[email protected]
Additional notes · 1 item

DefinitionChEBI: A lactam that is 2,3-dihydro-1,5-benzothiazepin-4(5H)-one in which positions 2 and 3 are substituted by 4-methoxyphenyl and acetoxy, respectively, while the hydrogen attached to the nitrogen is substituted by a 2-(dimethylamino)ethyl gro p.

Related reactions

5 records
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Compound notes

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