ethyl 2-(2-{[5-{[2-(4-methoxyphenyl)acetamido]methyl}-4-(4-nitrophenyl)-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-{[5-{[2-(4-methoxyphenyl)acetamido]methyl}-4-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
ethyl 2-(2-{[5-{[2-(4-methoxyphenyl)acetamido]methyl}-4-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Compound characteristics
| Compound ID: | K403-0219 |
| Compound Name: | ethyl 2-(2-{[5-{[2-(4-methoxyphenyl)acetamido]methyl}-4-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate |
| Molecular Weight: | 664.76 |
| Molecular Formula: | C31 H32 N6 O7 S2 |
| Smiles: | CCOC(c1c2CCCCc2sc1NC(CSc1nnc(CNC(Cc2ccc(cc2)OC)=O)n1c1ccc(cc1)[N+]([O-])=O)=O)=O |
| Stereo: | ACHIRAL |
| logP: | 4.479 |
| logD: | 2.5189 |
| logSw: | -4.4823 |
| Hydrogen bond acceptors count: | 15 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 134.704 |
| InChI Key: | GBYVUUZRTWRQFO-UHFFFAOYSA-N |