ethyl 2-(2-{[5-(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)-4-(2-methylpropyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Chemical Structure Depiction of
ethyl 2-(2-{[5-(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)-4-(2-methylpropyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
ethyl 2-(2-{[5-(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)-4-(2-methylpropyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Compound characteristics
| Compound ID: | Y501-9035 |
| Compound Name: | ethyl 2-(2-{[5-(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)-4-(2-methylpropyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate |
| Molecular Weight: | 579.18 |
| Molecular Formula: | C26 H35 Cl N6 O3 S2 |
| Smiles: | CCC1CCc2c(C(=O)OCC)c(NC(CSc3nnc(c4c(c(C)nn4C)[Cl])n3CC(C)C)=O)sc2C1 |
| Stereo: | RACEMIC MIXTURE |
| logP: | 5.56 |
| logD: | 3.5087 |
| logSw: | -6.1452 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 81.728 |
| InChI Key: | VEFRUWGGNPLRIM-MRXNPFEDSA-N |