Basic information
- Standard SMILES
CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(NC(c3ccccc3)(c3ccccc3)c3ccccc3)C2SC1- InChIKey
YMLWIAOMNIFRIB-UHFFFAOYSA-N- Molecular formula
- C40H34N2O3S
- Average molar mass
- 622.8 g/mol
- Monoisotopic mass
- 622.22901412
Names & identifiers
- Preferred name
- 2-Benzhydryloxycarbonyl-3-methyl-8-oxo-7-tritylamino-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene
- IUPAC
- benzhydryl 3-methyl-8-oxo-7-(tritylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
Names & synonyms
SCHEMBL10978448YMLWIAOMNIFRIB-UHFFFAOYSA-N2-benzhydryloxycarbonyl-3-methyl-8-oxo-7-tritylamino-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene
Database identifiers
- PubChem CID
- 20281164
Properties
Computed structural properties
- XLogP
- 7.8
- Topological polar surface area
- 83.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 10
- Heavy atoms
- 46
- Formal charge
- 0
- Complexity
- 1,010
Related reactions
3 records
Compound notes
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