N-[2-(2-cyanoethylsulfanyl)phenyl]-4-oxochromene-2-carboxamide
Basic information
- CAS
361173-04-8- Standard SMILES
N#CCCSc1ccccc1NC(=O)c1cc(=O)c2ccccc2o1- InChIKey
XFWXJXYKBDJFQI-UHFFFAOYSA-N- Molecular formula
- C19H14N2O3S
- Average molar mass
- 350.4 g/mol
- Monoisotopic mass
- 350.07251349
Names & identifiers
- Preferred name
- N-[2-(2-cyanoethylsulfanyl)phenyl]-4-oxochromene-2-carboxamide
- IUPAC
- N-[2-(2-cyanoethylsulfanyl)phenyl]-4-oxochromene-2-carboxamide
Names & synonyms
361173-04-8N-[2-(2-cyanoethylsulfanyl)phenyl]-4-oxochromene-2-carboxamideN-(2-((2-cyanoethyl)thio)phenyl)-4-oxo-4H-chromene-2-carboxamideN-{2-[(2-cyanoethyl)sulfanyl]phenyl}-4-oxo-4H-chromene-2-carboxamideF0806-0875MLS001201570CHEMBL1460101DTXSID201327627HMS2962C20SMSSF-0061232AKOS024600266SMR000640959
Show more names
SR-01000445466SR-01000445466-1N-[o-(2-cyanoethylthio)phenyl]-4-oxo-4H-chromene-2-carboxamideN-{2-[(2-Cyanoethyl)sulfanyl]phenyl}-4-oxo-4H-1-benzopyran-2-carboxamide
Database identifiers
- CAS
361173-04-8- PubChem CID
- 3566166
- DTXSID
DTXSID201327627- ChEMBL
CHEMBL1460101
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 595
Experimental & physicochemical properties
Solubility2.2 [ug/mL] (The mean of the results at pH 7.4)
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Compound notes
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