methyl 2-(2-{[4-benzyl-5-(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)-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-{[4-benzyl-5-(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
methyl 2-(2-{[4-benzyl-5-(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Compound characteristics
| Compound ID: | Y501-9065 |
| Compound Name: | methyl 2-(2-{[4-benzyl-5-(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)-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: | Cc1c(c(c2nnc(n2Cc2ccccc2)SCC(Nc2c(C(=O)OC)c3CCCCc3s2)=O)n(C)n1)[Cl] |
| Stereo: | ACHIRAL |
| logP: | 4.4695 |
| logD: | 2.4183 |
| logSw: | -5.0152 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 81.876 |
| InChI Key: | PHPLYEAXVMBMKH-UHFFFAOYSA-N |