ethyl 2-[2-({5-[(3-fluorobenzamido)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)propanamido]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
Chemical Structure Depiction of
ethyl 2-[2-({5-[(3-fluorobenzamido)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)propanamido]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
ethyl 2-[2-({5-[(3-fluorobenzamido)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)propanamido]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
Compound characteristics
| Compound ID: | K403-1168 |
| Compound Name: | ethyl 2-[2-({5-[(3-fluorobenzamido)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)propanamido]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate |
| Molecular Weight: | 559.68 |
| Molecular Formula: | C26 H30 F N5 O4 S2 |
| Smiles: | CCOC(c1c2CCCCCc2sc1NC(C(C)Sc1nnc(CNC(c2cccc(c2)F)=O)n1C)=O)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 4.2979 |
| logD: | 1.9962 |
| logSw: | -4.3442 |
| Hydrogen bond acceptors count: | 10 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 94.874 |
| InChI Key: | DYTSOZIELFIUTO-HNNXBMFYSA-N |