1,5-Benzothiazepine-2-acetic acid, 2,3,4,5-tetrahydro-7-methyl-4-oxo-, methyl ester
Basic information
- CAS
86628-28-6- Standard SMILES
COC(=O)CC1CC(=O)Nc2cc(C)ccc2S1- InChIKey
JYVISOYKXTWLSP-UHFFFAOYSA-N- Molecular formula
- C13H15NO3S
- Average molar mass
- 265.33 g/mol
- Monoisotopic mass
- 265.07726451
Names & identifiers
- Preferred name
- 1,5-Benzothiazepine-2-acetic acid, 2,3,4,5-tetrahydro-7-methyl-4-oxo-, methyl ester
- IUPAC
- methyl 2-(7-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-2-yl)acetate
Names & synonyms
86628-28-61,5-Benzothiazepine-2-acetic acid, 2,3,4,5-tetrahydro-7-methyl-4-oxo-, methyl esterRefChem:10534172,3,4,5-Tetrahydro-7-methyl-4-oxo-1,5-benzothiazepine-2-acetic acid methyl esterDTXSID201006970Methyl (4-hydroxy-7-methyl-2,3-dihydro-1,5-benzothiazepin-2-yl)acetate
Database identifiers
- CAS
86628-28-6- PubChem CID
- 3070569
- DTXSID
DTXSID201006970
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 80.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 334
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Compound notes
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