ethyl 2-[2-({4-butyl-5-[(2-phenoxyacetamido)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-({4-butyl-5-[(2-phenoxyacetamido)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)propanamido]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
ethyl 2-[2-({4-butyl-5-[(2-phenoxyacetamido)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: | K403-1031 |
| Compound Name: | ethyl 2-[2-({4-butyl-5-[(2-phenoxyacetamido)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)propanamido]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate |
| Molecular Weight: | 613.8 |
| Molecular Formula: | C30 H39 N5 O5 S2 |
| Smiles: | CCCCn1c(CNC(COc2ccccc2)=O)nnc1SC(C)C(Nc1c(C(=O)OCC)c2CCCCCc2s1)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 5.5285 |
| logD: | 3.2268 |
| logSw: | -5.3265 |
| Hydrogen bond acceptors count: | 11 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 101.328 |
| InChI Key: | QLBSPHDVIGXVCZ-FQEVSTJZSA-N |