HuagongsheHuagongshe Chemistry Print Report · For research reference only
3-methyl-N-(4-oxo-2-sulfanylquinazolin-3(4H)-yl)-1-benzofuran-2-carboxamide
2-Benzofurancarboxamide, N-(1,4-dihydro-4-oxo-2-thioxo-3(2H)-quinazolinyl)-3-methyl- · 2-Benzofurancarboxamide,N-(1,4-dihydro-4-oxo-2-thioxo-3(2H)-quinazolinyl)-3-methyl-(9CI)
Identifiers & Physical Properties
| CAS No. | 590356-31-3 |
|---|---|
| Molecular formula | C18H13N3O3S |
| Average molar mass | 351.4 g/mol |
| Monoisotopic mass | 351.06776246 g/mol |
| SMILES | Cc1c(C(=O)Nn2c(=S)[nH]c3ccccc3c2=O)oc2ccccc12 |
| InChIKey | RSCRTNRSBYQRMK-UHFFFAOYSA-N |
| PubChem CID | 3310238 |
Chemical & Physical Properties
| XLogP | 3.5 |
|---|---|
| Topological polar surface area | 107 |
| Hydrogen bond donors | 2 |
| Hydrogen bond acceptors | 4 |
| Rotatable bonds | 1 |
| Heavy atoms | 25 |
| Formal charge | 0 |
| Complexity | 584 |
| Density | 1.51±0.1 g/cm3(Predicted) |
| pKa (acidity coefficient) | 8.91±0.20(Predicted) |