2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyanilino)-3-{[(3-nitrophenyl)methyl]sulfanyl}prop-2-enamide
Chemical Structure Depiction of
2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyanilino)-3-{[(3-nitrophenyl)methyl]sulfanyl}prop-2-enamide
2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyanilino)-3-{[(3-nitrophenyl)methyl]sulfanyl}prop-2-enamide
Compound characteristics
| Compound ID: | K291-0049 |
| Compound Name: | 2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyanilino)-3-{[(3-nitrophenyl)methyl]sulfanyl}prop-2-enamide |
| Molecular Weight: | 548.62 |
| Molecular Formula: | C28 H28 N4 O6 S |
| Smiles: | COc1cccc(c1)N/C(=C(/C#N)C(NCCc1ccc(c(c1)OC)OC)=O)SCc1cccc(c1)[N+]([O-])=O |
| Stereo: | ACHIRAL |
| logP: | 4.4288 |
| logD: | 4.3662 |
| logSw: | -4.4012 |
| Hydrogen bond acceptors count: | 11 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 107.427 |
| InChI Key: | RGZNKSGYMAZWFW-UHFFFAOYSA-N |