ethyl 2-[2-({4-(3-chlorophenyl)-5-[(3,5-dimethoxybenzamido)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-[(3,5-dimethoxybenzamido)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-[(3,5-dimethoxybenzamido)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Compound characteristics
| Compound ID: | K403-0197 |
| Compound Name: | ethyl 2-[2-({4-(3-chlorophenyl)-5-[(3,5-dimethoxybenzamido)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate |
| Molecular Weight: | 670.21 |
| Molecular Formula: | C31 H32 Cl N5 O6 S2 |
| Smiles: | CCOC(c1c2CCCCc2sc1NC(CSc1nnc(CNC(c2cc(cc(c2)OC)OC)=O)n1c1cccc(c1)[Cl])=O)=O |
| Stereo: | ACHIRAL |
| logP: | 5.5598 |
| logD: | 3.5997 |
| logSw: | -5.9434 |
| Hydrogen bond acceptors count: | 12 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 109.079 |
| InChI Key: | RXVALKUSSCCEMP-UHFFFAOYSA-N |