3-[2-(ethylsulfanyl)ethyl] 6-methyl 2,7-dimethyl-4-(6-methyl-4-oxo-4H-1-benzopyran-3-yl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate
Chemical Structure Depiction of
3-[2-(ethylsulfanyl)ethyl] 6-methyl 2,7-dimethyl-4-(6-methyl-4-oxo-4H-1-benzopyran-3-yl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate
3-[2-(ethylsulfanyl)ethyl] 6-methyl 2,7-dimethyl-4-(6-methyl-4-oxo-4H-1-benzopyran-3-yl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate
Compound characteristics
| Compound ID: | C119-0008 |
| Compound Name: | 3-[2-(ethylsulfanyl)ethyl] 6-methyl 2,7-dimethyl-4-(6-methyl-4-oxo-4H-1-benzopyran-3-yl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate |
| Molecular Weight: | 525.62 |
| Molecular Formula: | C28 H31 N O7 S |
| Smiles: | CCSCCOC(C1C(C2=COc3ccc(C)cc3C2=O)C2=C(CC(C)C(C2=O)C(=O)OC)NC=1C)=O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 3.9913 |
| logD: | -0.0317 |
| logSw: | -4.152 |
| Hydrogen bond acceptors count: | 12 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 86.935 |
| InChI Key: | UNHASRZMNROZFB-UHFFFAOYSA-N |