Basic information
- Standard SMILES
O=C(O)c1ccc2c(c1)OCCc1cc(-c3n[nH]c(=O)n3-c3ccccc3Cl)sc1-2- InChIKey
CDRXXHDDIMGBCE-UHFFFAOYSA-N- Molecular formula
- C21H14ClN3O4S
- Average molar mass
- 439.9 g/mol
Names & identifiers
- Preferred name
- 2-(4-(2-chlorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)-4,5-dihydrobenzo[b]thieno[2,3-d]oxepine-8-carboxylic acid
- IUPAC
- 2-[4-(2-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carboxylic acid
Names & synonyms
SCHEMBL1040129CDRXXHDDIMGBCE-UHFFFAOYSA-N2-(4-(2-chlorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)-4,5-dihydrobenzo[b]thieno[2,3-d]oxepine-8-carboxylic acid
Database identifiers
- PubChem CID
- 57900430
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 119 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 737
Related reactions
17 records
Linked notes
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