ethyl 2-{2-[(4-butyl-5-{[2-(trifluoromethyl)benzamido]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Chemical Structure Depiction of
ethyl 2-{2-[(4-butyl-5-{[2-(trifluoromethyl)benzamido]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
ethyl 2-{2-[(4-butyl-5-{[2-(trifluoromethyl)benzamido]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Compound characteristics
| Compound ID: | K403-0790 |
| Compound Name: | ethyl 2-{2-[(4-butyl-5-{[2-(trifluoromethyl)benzamido]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate |
| Molecular Weight: | 623.72 |
| Molecular Formula: | C28 H32 F3 N5 O4 S2 |
| Smiles: | CCCCn1c(CNC(c2ccccc2C(F)(F)F)=O)nnc1SCC(Nc1c(C(=O)OCC)c2CCCCc2s1)=O |
| Stereo: | ACHIRAL |
| logP: | 5.2737 |
| logD: | 3.2225 |
| logSw: | -5.0911 |
| Hydrogen bond acceptors count: | 10 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 93.498 |
| InChI Key: | VWMWPMPKXNKAMS-UHFFFAOYSA-N |