4-({[9-(3,4-dimethoxyphenyl)-6,6-dimethyl-8-oxo-4,5,6,7,8,9-hexahydro[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanyl}methyl)benzoic acid
Chemical Structure Depiction of
4-({[9-(3,4-dimethoxyphenyl)-6,6-dimethyl-8-oxo-4,5,6,7,8,9-hexahydro[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanyl}methyl)benzoic acid
4-({[9-(3,4-dimethoxyphenyl)-6,6-dimethyl-8-oxo-4,5,6,7,8,9-hexahydro[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanyl}methyl)benzoic acid
Compound characteristics
| Compound ID: | C202-2048 |
| Compound Name: | 4-({[9-(3,4-dimethoxyphenyl)-6,6-dimethyl-8-oxo-4,5,6,7,8,9-hexahydro[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanyl}methyl)benzoic acid |
| Molecular Weight: | 520.61 |
| Molecular Formula: | C27 H28 N4 O5 S |
| Smiles: | CC1(C)CC2=C(C(c3ccc(c(c3)OC)OC)n3c(N2)nc(n3)SCc2ccc(cc2)C(O)=O)C(C1)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 4.4588 |
| logD: | 1.4873 |
| logSw: | -4.3389 |
| Hydrogen bond acceptors count: | 10 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 92.736 |
| InChI Key: | IZRXRCGPFRYVFW-QHCPKHFHSA-N |