2-{7,7-dimethyl-4-[4-(methylsulfanyl)phenyl]-2,5-dioxo-3,4,5,6,7,8-hexahydroquinolin-1(2H)-yl}-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile
Chemical Structure Depiction of
2-{7,7-dimethyl-4-[4-(methylsulfanyl)phenyl]-2,5-dioxo-3,4,5,6,7,8-hexahydroquinolin-1(2H)-yl}-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile
2-{7,7-dimethyl-4-[4-(methylsulfanyl)phenyl]-2,5-dioxo-3,4,5,6,7,8-hexahydroquinolin-1(2H)-yl}-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile
Compound characteristics
| Compound ID: | 8016-7910 |
| Compound Name: | 2-{7,7-dimethyl-4-[4-(methylsulfanyl)phenyl]-2,5-dioxo-3,4,5,6,7,8-hexahydroquinolin-1(2H)-yl}-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile |
| Molecular Weight: | 490.69 |
| Molecular Formula: | C28 H30 N2 O2 S2 |
| Smiles: | CC1(C)CC2=C(C(CC(N2c2c(C#N)c3CCCCCc3s2)=O)c2ccc(cc2)SC)C(C1)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 5.8892 |
| logD: | 5.8892 |
| logSw: | -5.4445 |
| Hydrogen bond acceptors count: | 6 |
| Polar surface area: | 46.963 |
| InChI Key: | DNPQXVVBGBTEKI-HXUWFJFHSA-N |