N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-cyano-3-(4-ethylanilino)-3-{[(3-nitrophenyl)methyl]sulfanyl}prop-2-enamide
Chemical Structure Depiction of
N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-cyano-3-(4-ethylanilino)-3-{[(3-nitrophenyl)methyl]sulfanyl}prop-2-enamide
N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-cyano-3-(4-ethylanilino)-3-{[(3-nitrophenyl)methyl]sulfanyl}prop-2-enamide
Compound characteristics
| Compound ID: | K291-0077 |
| Compound Name: | N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-cyano-3-(4-ethylanilino)-3-{[(3-nitrophenyl)methyl]sulfanyl}prop-2-enamide |
| Molecular Weight: | 516.58 |
| Molecular Formula: | C27 H24 N4 O5 S |
| Smiles: | CCc1ccc(cc1)N/C(=C(/C#N)C(NCc1ccc2c(c1)OCO2)=O)SCc1cccc(c1)[N+]([O-])=O |
| Stereo: | ACHIRAL |
| logP: | 5.7555 |
| logD: | 5.7503 |
| logSw: | -5.4471 |
| Hydrogen bond acceptors count: | 10 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 101.897 |
| InChI Key: | DGBFFAAAGBUINU-UHFFFAOYSA-N |