ethyl 2-[2-({4-(4-fluorophenyl)-5-[(4-nitrobenzamido)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-(4-fluorophenyl)-5-[(4-nitrobenzamido)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-(4-fluorophenyl)-5-[(4-nitrobenzamido)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: | K403-0060 |
| Compound Name: | ethyl 2-[2-({4-(4-fluorophenyl)-5-[(4-nitrobenzamido)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate |
| Molecular Weight: | 652.72 |
| Molecular Formula: | C30 H29 F N6 O6 S2 |
| Smiles: | CCOC(c1c2CCCCCc2sc1NC(CSc1nnc(CNC(c2ccc(cc2)[N+]([O-])=O)=O)n1c1ccc(cc1)F)=O)=O |
| Stereo: | ACHIRAL |
| logP: | 5.1363 |
| logD: | 3.1761 |
| logSw: | -4.9997 |
| Hydrogen bond acceptors count: | 14 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 127.704 |
| InChI Key: | IWMQYWYQBOHEBY-UHFFFAOYSA-N |