3-[2-(ethylsulfanyl)ethyl] 6-methyl 2,7-dimethyl-4-(6-nitro-2H-1,3-benzodioxol-5-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-nitro-2H-1,3-benzodioxol-5-yl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate
3-[2-(ethylsulfanyl)ethyl] 6-methyl 2,7-dimethyl-4-(6-nitro-2H-1,3-benzodioxol-5-yl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate
Compound characteristics
| Compound ID: | C119-0107 |
| Compound Name: | 3-[2-(ethylsulfanyl)ethyl] 6-methyl 2,7-dimethyl-4-(6-nitro-2H-1,3-benzodioxol-5-yl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate |
| Molecular Weight: | 532.57 |
| Molecular Formula: | C25 H28 N2 O9 S |
| Smiles: | CCSCCOC(C1C(C2=C(CC(C)C(C2=O)C(=O)OC)NC=1C)c1cc2c(cc1[N+]([O-])=O)OCO2)=O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 3.7006 |
| logD: | -0.1334 |
| logSw: | -4.0904 |
| Hydrogen bond acceptors count: | 15 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 116.238 |
| InChI Key: | QDMRNONJSCYPEJ-UHFFFAOYSA-N |