ethyl 2-(2-{[4-(2-methoxyphenyl)-5-{[2-(4-methoxyphenyl)acetamido]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-(2-methoxyphenyl)-5-{[2-(4-methoxyphenyl)acetamido]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-(2-methoxyphenyl)-5-{[2-(4-methoxyphenyl)acetamido]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: | K403-0229 |
| Compound Name: | ethyl 2-(2-{[4-(2-methoxyphenyl)-5-{[2-(4-methoxyphenyl)acetamido]methyl}-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate |
| Molecular Weight: | 663.82 |
| Molecular Formula: | C33 H37 N5 O6 S2 |
| Smiles: | CCOC(c1c2CCCCCc2sc1NC(CSc1nnc(CNC(Cc2ccc(cc2)OC)=O)n1c1ccccc1OC)=O)=O |
| Stereo: | ACHIRAL |
| logP: | 4.8261 |
| logD: | 2.866 |
| logSw: | -4.5253 |
| Hydrogen bond acceptors count: | 12 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 108.982 |
| InChI Key: | MJNCRUUPYACLHP-UHFFFAOYSA-N |