ethyl 2-[2-({5-[(2-fluorobenzamido)methyl]-4-(4-nitrophenyl)-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-({5-[(2-fluorobenzamido)methyl]-4-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
ethyl 2-[2-({5-[(2-fluorobenzamido)methyl]-4-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
Compound characteristics
| Compound ID: | K403-0708 |
| Compound Name: | ethyl 2-[2-({5-[(2-fluorobenzamido)methyl]-4-(4-nitrophenyl)-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(c2ccccc2F)=O)n1c1ccc(cc1)[N+]([O-])=O)=O)=O |
| Stereo: | ACHIRAL |
| logP: | 5.3879 |
| logD: | 3.4278 |
| logSw: | -5.2216 |
| Hydrogen bond acceptors count: | 14 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 127.704 |
| InChI Key: | UKGYVUGVIGFBAA-UHFFFAOYSA-N |