2-amino-1-(5-{[(4-chlorophenyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-4-(2,3-dimethoxyphenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
Chemical Structure Depiction of
2-amino-1-(5-{[(4-chlorophenyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-4-(2,3-dimethoxyphenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
2-amino-1-(5-{[(4-chlorophenyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-4-(2,3-dimethoxyphenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
Compound characteristics
| Compound ID: | 8015-7139 |
| Compound Name: | 2-amino-1-(5-{[(4-chlorophenyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-4-(2,3-dimethoxyphenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile |
| Molecular Weight: | 594.15 |
| Molecular Formula: | C29 H28 Cl N5 O3 S2 |
| Smiles: | CC1(C)CC2=C(C(C(C#N)=C(N)N2c2nnc(SCc3ccc(cc3)[Cl])s2)c2cccc(c2OC)OC)C(C1)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 5.217 |
| logD: | 5.217 |
| logSw: | -5.6828 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 90.133 |
| InChI Key: | UJTAYFMFKXNNIP-QHCPKHFHSA-N |