ethyl 2-[2-({4-butyl-5-[(2-fluorobenzamido)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
Chemical Structure Depiction of
ethyl 2-[2-({4-butyl-5-[(2-fluorobenzamido)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
ethyl 2-[2-({4-butyl-5-[(2-fluorobenzamido)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
Compound characteristics
| Compound ID: | K403-0719 |
| Compound Name: | ethyl 2-[2-({4-butyl-5-[(2-fluorobenzamido)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate |
| Molecular Weight: | 587.74 |
| Molecular Formula: | C28 H34 F N5 O4 S2 |
| Smiles: | CCCCn1c(CNC(c2ccccc2F)=O)nnc1SCC(Nc1c(C(=O)OCC)c2CCCCCc2s1)=O |
| Stereo: | ACHIRAL |
| logP: | 5.3797 |
| logD: | 3.3285 |
| logSw: | -5.2539 |
| Hydrogen bond acceptors count: | 10 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 93.829 |
| InChI Key: | MSXZHUHTOLWNBN-UHFFFAOYSA-N |