2-amino-1-(5-{[(2-chlorophenyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
Chemical Structure Depiction of
2-amino-1-(5-{[(2-chlorophenyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
2-amino-1-(5-{[(2-chlorophenyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
Compound characteristics
| Compound ID: | 8015-7135 |
| Compound Name: | 2-amino-1-(5-{[(2-chlorophenyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile |
| Molecular Weight: | 579.1 |
| Molecular Formula: | C27 H23 Cl N6 O3 S2 |
| Smiles: | CC1(C)CC2=C(C(C(C#N)=C(N)N2c2nnc(SCc3ccccc3[Cl])s2)c2cccc(c2)[N+]([O-])=O)C(C1)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 5.3878 |
| logD: | 5.3878 |
| logSw: | -5.9051 |
| Hydrogen bond acceptors count: | 10 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 108.167 |
| InChI Key: | KTQYIAYIOMBLHW-QFIPXVFZSA-N |