ethyl 2-{2-[(4-butyl-5-{[(furan-2-carbonyl)amino]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-{[(furan-2-carbonyl)amino]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-{[(furan-2-carbonyl)amino]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: | K403-1139 |
| Compound Name: | ethyl 2-{2-[(4-butyl-5-{[(furan-2-carbonyl)amino]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]propanamido}-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate |
| Molecular Weight: | 573.73 |
| Molecular Formula: | C27 H35 N5 O5 S2 |
| Smiles: | CCCCn1c(CNC(c2ccco2)=O)nnc1SC(C)C(Nc1c(C(=O)OCC)c2CCCCCc2s1)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 4.8218 |
| logD: | 2.5201 |
| logSw: | -4.4061 |
| Hydrogen bond acceptors count: | 11 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 102.621 |
| InChI Key: | IFQUSEMUEBKJRC-KRWDZBQOSA-N |