ethyl 2-(2-{[4-(3-chlorophenyl)-5-{[(furan-2-carbonyl)amino]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-(3-chlorophenyl)-5-{[(furan-2-carbonyl)amino]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-(3-chlorophenyl)-5-{[(furan-2-carbonyl)amino]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: | K403-0525 |
| Compound Name: | ethyl 2-(2-{[4-(3-chlorophenyl)-5-{[(furan-2-carbonyl)amino]methyl}-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate |
| Molecular Weight: | 614.14 |
| Molecular Formula: | C28 H28 Cl N5 O5 S2 |
| Smiles: | CCOC(c1c2CCCCCc2sc1NC(CSc1nnc(CNC(c2ccco2)=O)n1c1cccc(c1)[Cl])=O)=O |
| Stereo: | ACHIRAL |
| logP: | 4.9469 |
| logD: | 2.9867 |
| logSw: | -5.0192 |
| Hydrogen bond acceptors count: | 11 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 102.901 |
| InChI Key: | JDSYSVOUHAWXCL-UHFFFAOYSA-N |