ethyl 2-(2-{[4-(2,5-dimethylphenyl)-5-{[(furan-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-(2,5-dimethylphenyl)-5-{[(furan-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-(2,5-dimethylphenyl)-5-{[(furan-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: | K403-1164 |
| Compound Name: | ethyl 2-(2-{[4-(2,5-dimethylphenyl)-5-{[(furan-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: | 621.78 |
| Molecular Formula: | C31 H35 N5 O5 S2 |
| Smiles: | CCOC(c1c2CCCCCc2sc1NC(C(C)Sc1nnc(CNC(c2ccco2)=O)n1c1cc(C)ccc1C)=O)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 5.8373 |
| logD: | 3.6271 |
| logSw: | -5.3369 |
| Hydrogen bond acceptors count: | 11 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 102.813 |
| InChI Key: | BZHCJVJELFKRJR-FQEVSTJZSA-N |