2-[(trans)-7-Chloro-5-(2,3-dimethoxyphenyl)-2-oxo-1,2,3,5-tetrahydro-4,1-benzothiazepin-3-yl]acetic Acid
Basic information
- CAS
937051-16-6- Standard SMILES
COc1cccc([C@H]2S[C@H](CC(=O)O)C(=O)Nc3ccc(Cl)cc32)c1OC- InChIKey
LEPMLMHIMWABMQ-CRAIPNDOSA-N- Molecular formula
- C19H18ClNO5S
- Average molar mass
- 407.9 g/mol
- Monoisotopic mass
- 407.0594215
Names & identifiers
- Preferred name
- 2-[(trans)-7-Chloro-5-(2,3-dimethoxyphenyl)-2-oxo-1,2,3,5-tetrahydro-4,1-benzothiazepin-3-yl]acetic Acid
- IUPAC
- 2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetic acid
Names & synonyms
SCHEMBL4123256LEPMLMHIMWABMQ-CRAIPNDOSA-NDTXSID4011119952-[(trans)-7-Chloro-5-(2,3-dimethoxyphenyl)-2-oxo-1,2,3,5-tetrahydro-4,1-benzothiazepin-3-yl]acetic Acid937051-16-6[(3R,5S)-7-Chloro-5-(2,3-dimethoxyphenyl)-2-oxo-1,2,3,5-tetrahydro-4,1-benzothiazepin-3-yl]acetic acidrel-(3R,5S)-7-Chloro-5-(2,3-dimethoxyphenyl)-1,2,3,5-tetrahydro-2-oxo-4,1-benzothiazepine-3-acetic acid
Database identifiers
- CAS
937051-16-6- PubChem CID
- 57778351
- DTXSID
DTXSID401111995
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 110 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 550
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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