Basic information
- Standard SMILES
COC(=O)c1ccc2c(c1)-c1sc(C(=O)N(C)c3ccc(Cl)cc3Cl)cc1CCO2- InChIKey
JFRMKIHSXIGOEN-UHFFFAOYSA-N- Molecular formula
- C22H17Cl2NO4S
- Average molar mass
- 462.3 g/mol
- Monoisotopic mass
- 461.0255346
Names & identifiers
- Preferred name
- 2-[(2,4-Dichloro-phenyl)-methyl-carbamoyl]-4,5-dihydro-6-oxa-1-thia-benzo[e]azulene-9-carboxylic acid methyl ester
- IUPAC
- methyl 2-[(2,4-dichlorophenyl)-methylcarbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carboxylate
Names & synonyms
JFRMKIHSXIGOEN-UHFFFAOYSA-N2-[(2,4-dichloro-phenyl)-methyl-carbamoyl]-4,5-dihydro-6-oxa-1-thia-benzo[e]azulene-9-carboxylic acid methyl ester
Database identifiers
- PubChem CID
- 86634855
Properties
Computed structural properties
- XLogP
- 5.7
- Topological polar surface area
- 84.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 653
Related reactions
4 records
Compound notes
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