ethyl 2-[2-({4-(4-ethoxyphenyl)-5-[(3-fluorobenzamido)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-(4-ethoxyphenyl)-5-[(3-fluorobenzamido)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
ethyl 2-[2-({4-(4-ethoxyphenyl)-5-[(3-fluorobenzamido)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Compound characteristics
| Compound ID: | K403-0551 |
| Compound Name: | ethyl 2-[2-({4-(4-ethoxyphenyl)-5-[(3-fluorobenzamido)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate |
| Molecular Weight: | 637.75 |
| Molecular Formula: | C31 H32 F N5 O5 S2 |
| Smiles: | CCOC(c1c2CCCCc2sc1NC(CSc1nnc(CNC(c2cccc(c2)F)=O)n1c1ccc(cc1)OCC)=O)=O |
| Stereo: | ACHIRAL |
| logP: | 5.1773 |
| logD: | 3.2172 |
| logSw: | -5.0732 |
| Hydrogen bond acceptors count: | 11 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 101.115 |
| InChI Key: | VRQALGPJDDXLQO-UHFFFAOYSA-N |