ethyl 2-(2-{[5-{[2-(4-chlorophenoxy)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-chlorophenoxy)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-chlorophenoxy)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: | K403-0390 |
| Compound Name: | ethyl 2-(2-{[5-{[2-(4-chlorophenoxy)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: | 685.18 |
| Molecular Formula: | C30 H29 Cl N6 O7 S2 |
| Smiles: | CCOC(c1c2CCCCc2sc1NC(CSc1nnc(CNC(COc2ccc(cc2)[Cl])=O)n1c1ccc(cc1)[N+]([O-])=O)=O)=O |
| Stereo: | ACHIRAL |
| logP: | 5.0978 |
| logD: | 3.1377 |
| logSw: | -5.5723 |
| Hydrogen bond acceptors count: | 15 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 134.659 |
| InChI Key: | CVVLTHBDIYPZMA-UHFFFAOYSA-N |