methyl 5-[(3,5-dimethoxyphenyl)methylidene]-2-(3-nitroanilino)-4-oxo-4,5-dihydrothiophene-3-carboxylate
Chemical Structure Depiction of
methyl 5-[(3,5-dimethoxyphenyl)methylidene]-2-(3-nitroanilino)-4-oxo-4,5-dihydrothiophene-3-carboxylate
methyl 5-[(3,5-dimethoxyphenyl)methylidene]-2-(3-nitroanilino)-4-oxo-4,5-dihydrothiophene-3-carboxylate
Compound characteristics
| Compound ID: | V023-0640 |
| Compound Name: | methyl 5-[(3,5-dimethoxyphenyl)methylidene]-2-(3-nitroanilino)-4-oxo-4,5-dihydrothiophene-3-carboxylate |
| Molecular Weight: | 442.45 |
| Molecular Formula: | C21 H18 N2 O7 S |
| Smiles: | COC(C1=C(Nc2cccc(c2)[N+]([O-])=O)SC(=C\c2cc(cc(c2)OC)OC)\C1=O)=O |
| Stereo: | ACHIRAL |
| logP: | 4.4416 |
| logD: | 3.3527 |
| logSw: | -4.4624 |
| Hydrogen bond acceptors count: | 12 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 91.006 |
| InChI Key: | RTTPAEWEHJXWMW-UHFFFAOYSA-N |