ethyl 2-[2-({5-[(2-chloro-6-fluorobenzamido)methyl]-4-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-({5-[(2-chloro-6-fluorobenzamido)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
ethyl 2-[2-({5-[(2-chloro-6-fluorobenzamido)methyl]-4-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: | K403-0146 |
| Compound Name: | ethyl 2-[2-({5-[(2-chloro-6-fluorobenzamido)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate |
| Molecular Weight: | 580.1 |
| Molecular Formula: | C25 H27 Cl F N5 O4 S2 |
| Smiles: | CCOC(c1c2CCCCCc2sc1NC(CSc1nnc(CNC(c2c(cccc2[Cl])F)=O)n1C)=O)=O |
| Stereo: | ACHIRAL |
| logP: | 4.0656 |
| logD: | 2.0144 |
| logSw: | -4.7143 |
| Hydrogen bond acceptors count: | 10 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 94.661 |
| InChI Key: | BCOLZPBJNLEFSA-UHFFFAOYSA-N |