benzyl {[3-cyano-4-(3-nitrophenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate
Chemical Structure Depiction of
benzyl {[3-cyano-4-(3-nitrophenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate
benzyl {[3-cyano-4-(3-nitrophenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate
Compound characteristics
| Compound ID: | 3331-3972 |
| Compound Name: | benzyl {[3-cyano-4-(3-nitrophenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate |
| Molecular Weight: | 423.45 |
| Molecular Formula: | C21 H17 N3 O5 S |
| Smiles: | C1C(C(C#N)=C(NC1=O)SCC(=O)OCc1ccccc1)c1cccc(c1)[N+]([O-])=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 3.2929 |
| logD: | 3.2374 |
| logSw: | -3.6043 |
| Hydrogen bond acceptors count: | 11 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 94.831 |
| InChI Key: | GQWAOZMSAFBZDO-QGZVFWFLSA-N |