ethyl 2-[2-({4-benzyl-5-[(4-methyl-3-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-benzyl-5-[(4-methyl-3-nitrobenzamido)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
ethyl 2-[2-({4-benzyl-5-[(4-methyl-3-nitrobenzamido)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
Compound characteristics
| Compound ID: | K403-0123 |
| Compound Name: | ethyl 2-[2-({4-benzyl-5-[(4-methyl-3-nitrobenzamido)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate |
| Molecular Weight: | 634.73 |
| Molecular Formula: | C30 H30 N6 O6 S2 |
| Smiles: | CCOC(c1c2CCCc2sc1NC(CSc1nnc(CNC(c2ccc(C)c(c2)[N+]([O-])=O)=O)n1Cc1ccccc1)=O)=O |
| Stereo: | ACHIRAL |
| logP: | 4.8295 |
| logD: | 2.7578 |
| logSw: | -4.7009 |
| Hydrogen bond acceptors count: | 14 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 126.695 |
| InChI Key: | DHQXTNFKRDUWGM-UHFFFAOYSA-N |