Basic information
- Standard SMILES
CCOC(=O)N1CCc2sc(Br)c(C)c2C(C)C1- InChIKey
GDTUFULJMURNRY-UHFFFAOYSA-N- Molecular formula
- C13H18BrNO2S
- Average molar mass
- 332.26 g/mol
- Monoisotopic mass
- 331.02416
Names & identifiers
- Preferred name
- 2-Bromo-3,4-dimethyl-4,5,7,8-tetrahydro-thieno[2,3-d]azepine-6-carboxylic acid ethyl ester
- IUPAC
- ethyl 2-bromo-3,4-dimethyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
Names & synonyms
SCHEMBL1180656GDTUFULJMURNRY-UHFFFAOYSA-N2-Bromo-3,4-dimethyl-4,5,7,8-tetrahydro-thieno[2,3-d]azepine-6-carboxylic acid ethyl ester
Database identifiers
- PubChem CID
- 66933907
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 57.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 315
Related reactions
2 records
Compound notes
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