ethyl 2-[2-({4-(4-nitrophenyl)-5-[(2-phenoxyacetamido)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)propanamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Chemical Structure Depiction of
ethyl 2-[2-({4-(4-nitrophenyl)-5-[(2-phenoxyacetamido)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)propanamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
ethyl 2-[2-({4-(4-nitrophenyl)-5-[(2-phenoxyacetamido)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)propanamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Compound characteristics
| Compound ID: | K403-1020 |
| Compound Name: | ethyl 2-[2-({4-(4-nitrophenyl)-5-[(2-phenoxyacetamido)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)propanamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate |
| Molecular Weight: | 664.76 |
| Molecular Formula: | C31 H32 N6 O7 S2 |
| Smiles: | CCOC(c1c2CCCCc2sc1NC(C(C)Sc1nnc(CNC(COc2ccccc2)=O)n1c1ccc(cc1)[N+]([O-])=O)=O)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 5.0408 |
| logD: | 2.8306 |
| logSw: | -4.6354 |
| Hydrogen bond acceptors count: | 15 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 134.872 |
| InChI Key: | AAGFCRQZMDDOHQ-IBGZPJMESA-N |