Basic information
- Standard SMILES
CCOC(=O)Cc1ccc2c(c1)C(=O)c1ccccc1CS2- InChIKey
ZGNBXMXEMHOBJO-UHFFFAOYSA-N- Molecular formula
- C18H16O3S
- Average molar mass
- 312.4 g/mol
Names & identifiers
- Preferred name
- 6,11-Dihydro-11-oxo-dibenzo[b,e]thiepine-2-acetic acid ethyl ester
- IUPAC
- ethyl 2-(11-oxo-6H-benzo[c][1]benzothiepin-2-yl)acetate
Names & synonyms
CHEMBL202349SCHEMBL11872009ZGNBXMXEMHOBJO-UHFFFAOYSA-N6,11-dihydro-11-oxo-dibenzo[b,e]thiepine-2-acetic acid ethyl ester
Database identifiers
- PubChem CID
- 44407646
- ChEMBL
CHEMBL202349
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 68.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 423
Related reactions
2 records
Compound notes
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