methyl 2-{2-[5-methyl-4-nitro-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Chemical Structure Depiction of
methyl 2-{2-[5-methyl-4-nitro-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
methyl 2-{2-[5-methyl-4-nitro-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Compound characteristics
| Compound ID: | Y502-0754 |
| Compound Name: | methyl 2-{2-[5-methyl-4-nitro-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate |
| Molecular Weight: | 446.4 |
| Molecular Formula: | C17 H17 F3 N4 O5 S |
| Smiles: | Cc1c(c(C(F)(F)F)nn1CC(Nc1c(C(=O)OC)c2CCCCc2s1)=O)[N+]([O-])=O |
| Stereo: | ACHIRAL |
| logP: | 3.1262 |
| logD: | 0.7797 |
| logSw: | -3.4418 |
| Hydrogen bond acceptors count: | 10 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 91.532 |
| InChI Key: | RYBNKQPZUXCNOM-UHFFFAOYSA-N |