methyl 5-[(3-hydroxy-4,5-dimethoxyphenyl)methylidene]-2-(3-nitroanilino)-4-oxo-4,5-dihydrothiophene-3-carboxylate
Chemical Structure Depiction of
methyl 5-[(3-hydroxy-4,5-dimethoxyphenyl)methylidene]-2-(3-nitroanilino)-4-oxo-4,5-dihydrothiophene-3-carboxylate
methyl 5-[(3-hydroxy-4,5-dimethoxyphenyl)methylidene]-2-(3-nitroanilino)-4-oxo-4,5-dihydrothiophene-3-carboxylate
Compound characteristics
| Compound ID: | V022-7246 |
| Compound Name: | methyl 5-[(3-hydroxy-4,5-dimethoxyphenyl)methylidene]-2-(3-nitroanilino)-4-oxo-4,5-dihydrothiophene-3-carboxylate |
| Molecular Weight: | 458.45 |
| Molecular Formula: | C21 H18 N2 O8 S |
| Smiles: | COC(C1=C(Nc2cccc(c2)[N+]([O-])=O)SC(=C\c2cc(c(c(c2)OC)OC)O)\C1=O)=O |
| Stereo: | ACHIRAL |
| logP: | 3.7825 |
| logD: | 2.6936 |
| logSw: | -3.7251 |
| Hydrogen bond acceptors count: | 13 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 107.814 |
| InChI Key: | IFZNNOOITYYBRG-UHFFFAOYSA-N |