ethyl 2-{2-[(4-methyl-5-{[2-(trifluoromethyl)benzamido]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
Chemical Structure Depiction of
ethyl 2-{2-[(4-methyl-5-{[2-(trifluoromethyl)benzamido]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
ethyl 2-{2-[(4-methyl-5-{[2-(trifluoromethyl)benzamido]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
Compound characteristics
| Compound ID: | K403-0782 |
| Compound Name: | ethyl 2-{2-[(4-methyl-5-{[2-(trifluoromethyl)benzamido]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate |
| Molecular Weight: | 595.66 |
| Molecular Formula: | C26 H28 F3 N5 O4 S2 |
| Smiles: | CCOC(c1c2CCCCCc2sc1NC(CSc1nnc(CNC(c2ccccc2C(F)(F)F)=O)n1C)=O)=O |
| Stereo: | ACHIRAL |
| logP: | 4.2795 |
| logD: | 2.2283 |
| logSw: | -4.3425 |
| Hydrogen bond acceptors count: | 10 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 94.661 |
| InChI Key: | MRGUOPDHSDTHCN-UHFFFAOYSA-N |