ethyl 2-[2-({5-[(3,5-dimethoxybenzamido)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-[(3,5-dimethoxybenzamido)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-[(3,5-dimethoxybenzamido)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: | K403-0176 |
| Compound Name: | ethyl 2-[2-({5-[(3,5-dimethoxybenzamido)methyl]-4-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate |
| Molecular Weight: | 680.76 |
| Molecular Formula: | C31 H32 N6 O8 S2 |
| Smiles: | CCOC(c1c2CCCCc2sc1NC(CSc1nnc(CNC(c2cc(cc(c2)OC)OC)=O)n1c1ccc(cc1)[N+]([O-])=O)=O)=O |
| Stereo: | ACHIRAL |
| logP: | 4.8767 |
| logD: | 2.9166 |
| logSw: | -4.712 |
| Hydrogen bond acceptors count: | 16 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 142.461 |
| InChI Key: | BXIFMQBTGZUUBX-UHFFFAOYSA-N |