2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-furan-2-ylmethylideneamino]acetamide
Formula:C21H15N4O3BrS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-furan-2-ylmethylideneamino]acetamide is a drug-like molecule.
| MolName | 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-furan-2-ylmethylideneamino]acetamide |
| MolecularFormula | C21H15N4O3BrS |
| Smiles | O=C(CSC(N1c(cc2)ccc2Br)=Nc(cccc2)c2C1=O)N/N=C\c1ccco1 |
| InChI | InChI=1S/C21H15BrN4O3S/c22-14-7-9-15(10-8-14)26-20(28)17-5-1-2-6-18(17)24-21(26)30-13-19(27)25-23-12-16-4-3-11-29-16/h1-12H,13H2,(H,25,27) |
| InChIK | BPBVBCDNOXACKP-UHFFFAOYSA-N |
| TotalMolweight | 483.345 |
| Molweight | 483.345 |
| MonoisotopicMass | 482.004822 |
| CLogP | 4.1244 |
| CLogS | -6.641 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 323.84 |
| Relative PSA | 0.29555 |
| PolarSurfaceArea | 112.57 |
| Druglikeness | 3.7983 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.53333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon |
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1 - 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-furan-2-ylmethylideneamino]acetamide | 2 - 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-furan-2-ylmethylideneamino]acetamide
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