5-(4-Cyano-3-methylbenzoyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine
Basic information
- Standard SMILES
Cc1cc(C(=O)N2CCCSc3ccccc32)ccc1C#N- InChIKey
ZZHQBEKGYLSTNW-UHFFFAOYSA-N- Molecular formula
- C18H16N2OS
- Average molar mass
- 308.4 g/mol
- Monoisotopic mass
- 308.09833431
Names & identifiers
- Preferred name
- 5-(4-Cyano-3-methylbenzoyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine
- IUPAC
- 4-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-2-methylbenzonitrile
Names & synonyms
SCHEMBL5230491ZZHQBEKGYLSTNW-UHFFFAOYSA-N5-(4-Cyano-3-methylbenzoyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine
Database identifiers
- PubChem CID
- 21083271
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 69.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 457
Related reactions
2 records
Compound notes
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