propan-2-yl 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
propan-2-yl 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
propan-2-yl 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: | Y501-9066 |
| Compound Name: | propan-2-yl 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: | 599.17 |
| Molecular Formula: | C28 H31 Cl N6 O3 S2 |
| Smiles: | CC(C)OC(c1c2CCCCc2sc1NC(CSc1nnc(c2c(c(C)nn2C)[Cl])n1Cc1ccccc1)=O)=O |
| Stereo: | ACHIRAL |
| logP: | 5.362 |
| logD: | 3.3108 |
| logSw: | -5.8974 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 81.135 |
| InChI Key: | LYUITSYUVLKGAC-UHFFFAOYSA-N |