ethyl 2-(2-{[5-(4-bromo-1,5-dimethyl-1H-pyrazol-3-yl)-4-(4-fluorophenyl)-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-bromo-1,5-dimethyl-1H-pyrazol-3-yl)-4-(4-fluorophenyl)-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-bromo-1,5-dimethyl-1H-pyrazol-3-yl)-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Compound characteristics
| Compound ID: | Y501-8704 |
| Compound Name: | ethyl 2-(2-{[5-(4-bromo-1,5-dimethyl-1H-pyrazol-3-yl)-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate |
| Molecular Weight: | 661.62 |
| Molecular Formula: | C28 H30 Br F N6 O3 S2 |
| Smiles: | CCC1CCc2c(C(=O)OCC)c(NC(CSc3nnc(c4c(c(C)n(C)n4)[Br])n3c3ccc(cc3)F)=O)sc2C1 |
| Stereo: | RACEMIC MIXTURE |
| logP: | 5.8048 |
| logD: | 3.8446 |
| logSw: | -5.5951 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 83.364 |
| InChI Key: | ITYCSZRANSYFAU-MRXNPFEDSA-N |