propan-2-yl 2-(2-{[5-(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)-4-(2-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Chemical Structure Depiction of
propan-2-yl 2-(2-{[5-(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)-4-(2-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
propan-2-yl 2-(2-{[5-(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)-4-(2-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Compound characteristics
| Compound ID: | Y501-8379 |
| Compound Name: | propan-2-yl 2-(2-{[5-(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)-4-(2-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate |
| Molecular Weight: | 615.17 |
| Molecular Formula: | C28 H31 Cl N6 O4 S2 |
| Smiles: | CC(C)OC(c1c2CCCCc2sc1NC(CSc1nnc(c2c(c(C)n(C)n2)[Cl])n1c1ccccc1OC)=O)=O |
| Stereo: | ACHIRAL |
| logP: | 5.0341 |
| logD: | 3.074 |
| logSw: | -5.2643 |
| Hydrogen bond acceptors count: | 10 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 90.372 |
| InChI Key: | ZQLLOXVMRATBFJ-UHFFFAOYSA-N |