3-[(4-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazine-1-carbonyl}phenyl)methyl]-6-bromo-2-sulfanylidene-2,3-dihydroquinazolin-4(1H)-one
Chemical Structure Depiction of
3-[(4-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazine-1-carbonyl}phenyl)methyl]-6-bromo-2-sulfanylidene-2,3-dihydroquinazolin-4(1H)-one
3-[(4-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazine-1-carbonyl}phenyl)methyl]-6-bromo-2-sulfanylidene-2,3-dihydroquinazolin-4(1H)-one
Compound characteristics
| Compound ID: | K284-4038 |
| Compound Name: | 3-[(4-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazine-1-carbonyl}phenyl)methyl]-6-bromo-2-sulfanylidene-2,3-dihydroquinazolin-4(1H)-one |
| Molecular Weight: | 593.5 |
| Molecular Formula: | C28 H25 Br N4 O4 S |
| Smiles: | C1CN(CCN1Cc1ccc2c(c1)OCO2)C(c1ccc(CN2C(c3cc(ccc3NC2=S)[Br])=O)cc1)=O |
| Stereo: | ACHIRAL |
| logP: | 4.3986 |
| logD: | 4.1852 |
| logSw: | -4.2076 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 64.622 |
| InChI Key: | LRNKSFHDZGHSBD-UHFFFAOYSA-N |