ethyl 2-(2-{[4-(4-nitrophenyl)-5-{[(thiophene-2-carbonyl)amino]methyl}-4H-1,2,4-triazol-3-yl]sulfanyl}propanamido)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
Chemical Structure Depiction of
ethyl 2-(2-{[4-(4-nitrophenyl)-5-{[(thiophene-2-carbonyl)amino]methyl}-4H-1,2,4-triazol-3-yl]sulfanyl}propanamido)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
ethyl 2-(2-{[4-(4-nitrophenyl)-5-{[(thiophene-2-carbonyl)amino]methyl}-4H-1,2,4-triazol-3-yl]sulfanyl}propanamido)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
Compound characteristics
| Compound ID: | K403-1073 |
| Compound Name: | ethyl 2-(2-{[4-(4-nitrophenyl)-5-{[(thiophene-2-carbonyl)amino]methyl}-4H-1,2,4-triazol-3-yl]sulfanyl}propanamido)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate |
| Molecular Weight: | 654.79 |
| Molecular Formula: | C29 H30 N6 O6 S3 |
| Smiles: | CCOC(c1c2CCCCCc2sc1NC(C(C)Sc1nnc(CNC(c2cccs2)=O)n1c1ccc(cc1)[N+]([O-])=O)=O)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 5.5084 |
| logD: | 3.2981 |
| logSw: | -5.2269 |
| Hydrogen bond acceptors count: | 14 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 128.936 |
| InChI Key: | BRDJCAJCFVFKNK-KRWDZBQOSA-N |