methyl 2-(2-{[5-(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Chemical Structure Depiction of
methyl 2-(2-{[5-(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
methyl 2-(2-{[5-(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Compound characteristics
| Compound ID: | Y501-9060 |
| Compound Name: | methyl 2-(2-{[5-(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate |
| Molecular Weight: | 571.12 |
| Molecular Formula: | C26 H27 Cl N6 O3 S2 |
| Smiles: | Cc1ccc(cc1)n1c(c2c(c(C)n(C)n2)[Cl])nnc1SCC(Nc1c(C(=O)OC)c2CCCCc2s1)=O |
| Stereo: | ACHIRAL |
| logP: | 4.7881 |
| logD: | 2.828 |
| logSw: | -5.0585 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 83.784 |
| InChI Key: | NUCSOJDSECEUBS-UHFFFAOYSA-N |