Basic information
- Standard SMILES
COc1ccc([C@@H]2Sc3cc(C)c(C)cc3N(CCN(C)C)C(=O)[C@@H]2O)cc1- InChIKey
WKDYGLPIBMYEPD-RTWAWAEBSA-N- Molecular formula
- C22H28N2O3S
- Average molar mass
- 400.5 g/mol
Names & identifiers
- Preferred name
- (+)-cis-2-(4-methoxyphenyl)-3-hydroxy-5-[2-(dimethylamino)ethyl]-7,8-dimethyl-2,3-dihydro-1,5-benzothiazepin-4(5H)-one
- IUPAC
- (2S,3S)-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-7,8-dimethyl-2,3-dihydro-1,5-benzothiazepin-4-one
Names & synonyms
SCHEMBL10636979WKDYGLPIBMYEPD-RTWAWAEBSA-N(+)-cis-2-(4-methoxyphenyl)-3-hydroxy-5-[2-(dimethylamino)ethyl]-7,8-dimethyl-2,3-dihydro-1,5-benzothiazepin-4(5H)-one(+/-)-cis-2-(4-methoxyphenyl)-3-hydroxy-5-[2-(dimethylamino)ethyl]-7,8-dimethyl-2,3-dihydro-1,5-benzothiazepin-4(5H)-one
Database identifiers
- PubChem CID
- 10834852
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 78.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 524
Related reactions
2 records
Compound notes
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