propan-2-yl 2-(2-{[4-butyl-5-(4-chloro-1-methyl-1H-pyrazol-3-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-butyl-5-(4-chloro-1-methyl-1H-pyrazol-3-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-butyl-5-(4-chloro-1-methyl-1H-pyrazol-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Compound characteristics
| Compound ID: | Y501-8694 |
| Compound Name: | propan-2-yl 2-(2-{[4-butyl-5-(4-chloro-1-methyl-1H-pyrazol-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate |
| Molecular Weight: | 551.13 |
| Molecular Formula: | C24 H31 Cl N6 O3 S2 |
| Smiles: | CCCCn1c(c2c(cn(C)n2)[Cl])nnc1SCC(Nc1c(C(=O)OC(C)C)c2CCCCc2s1)=O |
| Stereo: | ACHIRAL |
| logP: | 4.954 |
| logD: | 2.9028 |
| logSw: | -5.2485 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 82.872 |
| InChI Key: | YNUMDGUXGXHZBU-UHFFFAOYSA-N |