methyl 2-{4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidine-2-sulfonyl]butanamido}-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Chemical Structure Depiction of
methyl 2-{4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidine-2-sulfonyl]butanamido}-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
methyl 2-{4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidine-2-sulfonyl]butanamido}-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Compound characteristics
| Compound ID: | C071-0452 |
| Compound Name: | methyl 2-{4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidine-2-sulfonyl]butanamido}-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate |
| Molecular Weight: | 667.77 |
| Molecular Formula: | C31 H36 F3 N3 O6 S2 |
| Smiles: | CCC(C)(C)C1CCc2c(C(=O)OC)c(NC(CCCS(c3nc(cc(C(F)(F)F)n3)c3ccccc3OC)(=O)=O)=O)sc2C1 |
| Stereo: | RACEMIC MIXTURE |
| logP: | 5.7897 |
| logD: | 2.6512 |
| logSw: | -5.4983 |
| Hydrogen bond acceptors count: | 12 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 98.521 |
| InChI Key: | KMQDJBPQNPOXCK-GOSISDBHSA-N |