ethyl 2-(2-{[5-(1,3-dimethyl-1H-pyrazol-4-yl)-4-(4-methylphenyl)-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-(1,3-dimethyl-1H-pyrazol-4-yl)-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
ethyl 2-(2-{[5-(1,3-dimethyl-1H-pyrazol-4-yl)-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Compound characteristics
| Compound ID: | Y501-9113 |
| Compound Name: | ethyl 2-(2-{[5-(1,3-dimethyl-1H-pyrazol-4-yl)-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate |
| Molecular Weight: | 578.76 |
| Molecular Formula: | C29 H34 N6 O3 S2 |
| Smiles: | CCC1CCc2c(C(=O)OCC)c(NC(CSc3nnc(c4cn(C)nc4C)n3c3ccc(C)cc3)=O)sc2C1 |
| Stereo: | RACEMIC MIXTURE |
| logP: | 5.4552 |
| logD: | 3.4951 |
| logSw: | -5.3126 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 83.493 |
| InChI Key: | DSNCOIVDGXLGQE-LJQANCHMSA-N |