ethyl 2-[2-({4-butyl-5-[(2-chloro-6-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-butyl-5-[(2-chloro-6-fluorobenzamido)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
ethyl 2-[2-({4-butyl-5-[(2-chloro-6-fluorobenzamido)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Compound characteristics
| Compound ID: | K403-0158 |
| Compound Name: | ethyl 2-[2-({4-butyl-5-[(2-chloro-6-fluorobenzamido)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate |
| Molecular Weight: | 608.15 |
| Molecular Formula: | C27 H31 Cl F N5 O4 S2 |
| Smiles: | CCCCn1c(CNC(c2c(cccc2[Cl])F)=O)nnc1SCC(Nc1c(C(=O)OCC)c2CCCCc2s1)=O |
| Stereo: | ACHIRAL |
| logP: | 5.0598 |
| logD: | 3.0086 |
| logSw: | -5.534 |
| Hydrogen bond acceptors count: | 10 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 93.498 |
| InChI Key: | JZOBIXOBZNJPNW-UHFFFAOYSA-N |