methyl 2-[2-({1-(2-methylpropyl)-4-[(1-methyl-1H-pyrazol-4-yl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-2-yl}sulfanyl)acetamido]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
Chemical Structure Depiction of
methyl 2-[2-({1-(2-methylpropyl)-4-[(1-methyl-1H-pyrazol-4-yl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-2-yl}sulfanyl)acetamido]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
methyl 2-[2-({1-(2-methylpropyl)-4-[(1-methyl-1H-pyrazol-4-yl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-2-yl}sulfanyl)acetamido]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
Compound characteristics
| Compound ID: | Y502-0450 |
| Compound Name: | methyl 2-[2-({1-(2-methylpropyl)-4-[(1-methyl-1H-pyrazol-4-yl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-2-yl}sulfanyl)acetamido]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate |
| Molecular Weight: | 529.68 |
| Molecular Formula: | C25 H31 N5 O4 S2 |
| Smiles: | CC(C)CN1C(=NC(=C\c2cnn(C)c2)\C1=O)SCC(Nc1c(C(=O)OC)c2CCCCCc2s1)=O |
| Stereo: | ACHIRAL |
| logP: | 3.9715 |
| logD: | 2.1407 |
| logSw: | -4.2145 |
| Hydrogen bond acceptors count: | 10 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 85.411 |
| InChI Key: | NXBNUSWQVVVFQU-UHFFFAOYSA-N |