N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-{1-[(3-nitrophenyl)methyl]-2,4-dioxo-1,4-dihydrothieno[3,2-d]pyrimidin-3(2H)-yl}butanamide
Chemical Structure Depiction of
N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-{1-[(3-nitrophenyl)methyl]-2,4-dioxo-1,4-dihydrothieno[3,2-d]pyrimidin-3(2H)-yl}butanamide
N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-{1-[(3-nitrophenyl)methyl]-2,4-dioxo-1,4-dihydrothieno[3,2-d]pyrimidin-3(2H)-yl}butanamide
Compound characteristics
| Compound ID: | C241-1390 |
| Compound Name: | N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-{1-[(3-nitrophenyl)methyl]-2,4-dioxo-1,4-dihydrothieno[3,2-d]pyrimidin-3(2H)-yl}butanamide |
| Molecular Weight: | 522.54 |
| Molecular Formula: | C25 H22 N4 O7 S |
| Smiles: | C(CC(NCc1ccc2c(c1)OCO2)=O)CN1C(c2c(ccs2)N(Cc2cccc(c2)[N+]([O-])=O)C1=O)=O |
| Stereo: | ACHIRAL |
| logP: | 3.3324 |
| logD: | 3.3324 |
| logSw: | -3.6678 |
| Hydrogen bond acceptors count: | 12 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 107.232 |
| InChI Key: | IFEIHFFSZQQQQS-UHFFFAOYSA-N |