ethyl 2-[2-({4-(3-chlorophenyl)-5-[(4-nitrobenzamido)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Chemical Structure Depiction of
ethyl 2-[2-({4-(3-chlorophenyl)-5-[(4-nitrobenzamido)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
ethyl 2-[2-({4-(3-chlorophenyl)-5-[(4-nitrobenzamido)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Compound characteristics
| Compound ID: | K403-0088 |
| Compound Name: | ethyl 2-[2-({4-(3-chlorophenyl)-5-[(4-nitrobenzamido)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate |
| Molecular Weight: | 655.15 |
| Molecular Formula: | C29 H27 Cl N6 O6 S2 |
| Smiles: | CCOC(c1c2CCCCc2sc1NC(CSc1nnc(CNC(c2ccc(cc2)[N+]([O-])=O)=O)n1c1cccc(c1)[Cl])=O)=O |
| Stereo: | ACHIRAL |
| logP: | 5.2201 |
| logD: | 3.2599 |
| logSw: | -5.8204 |
| Hydrogen bond acceptors count: | 14 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 127.373 |
| InChI Key: | JDQSENFMTYKBLE-UHFFFAOYSA-N |