ethyl 5-[(2,3-dihydro-1,4-benzodioxin-6-yl)methylidene]-2-(3-nitroanilino)-4-oxo-4,5-dihydrothiophene-3-carboxylate
Chemical Structure Depiction of
ethyl 5-[(2,3-dihydro-1,4-benzodioxin-6-yl)methylidene]-2-(3-nitroanilino)-4-oxo-4,5-dihydrothiophene-3-carboxylate
ethyl 5-[(2,3-dihydro-1,4-benzodioxin-6-yl)methylidene]-2-(3-nitroanilino)-4-oxo-4,5-dihydrothiophene-3-carboxylate
Compound characteristics
| Compound ID: | V031-0461 |
| Compound Name: | ethyl 5-[(2,3-dihydro-1,4-benzodioxin-6-yl)methylidene]-2-(3-nitroanilino)-4-oxo-4,5-dihydrothiophene-3-carboxylate |
| Molecular Weight: | 454.46 |
| Molecular Formula: | C22 H18 N2 O7 S |
| Salt: | not_available |
| Smiles: | CCOC(C1=C(Nc2cccc(c2)[N+]([O-])=O)SC(=C\c2ccc3c(c2)OCCO3)\C1=O)=O |
| Stereo: | ACHIRAL |
| logP: | 4.0864 |
| logD: | 2.9975 |
| logSw: | -4.2004 |
| Hydrogen bond acceptors count: | 12 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 91.322 |
| InChI Key: | FUMDNSSQXWPSTF-UHFFFAOYSA-N |