ethyl 2-[2-({4-(3-methylphenyl)-5-[(4-nitrobenzamido)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
Chemical Structure Depiction of
ethyl 2-[2-({4-(3-methylphenyl)-5-[(4-nitrobenzamido)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
ethyl 2-[2-({4-(3-methylphenyl)-5-[(4-nitrobenzamido)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
Compound characteristics
| Compound ID: | K403-0086 |
| Compound Name: | ethyl 2-[2-({4-(3-methylphenyl)-5-[(4-nitrobenzamido)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate |
| Molecular Weight: | 620.71 |
| Molecular Formula: | C29 H28 N6 O6 S2 |
| Smiles: | CCOC(c1c2CCCc2sc1NC(CSc1nnc(CNC(c2ccc(cc2)[N+]([O-])=O)=O)n1c1cccc(C)c1)=O)=O |
| Stereo: | ACHIRAL |
| logP: | 4.6687 |
| logD: | 2.6881 |
| logSw: | -4.549 |
| Hydrogen bond acceptors count: | 14 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 127.739 |
| InChI Key: | VUINRPSBOLMRKK-UHFFFAOYSA-N |