2-[(E)-2-[5-(2,5-dichlorophenyl)furan-2-yl]ethenyl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
Formula:C23H15N3O2Cl2S
Mutagenic:low
Tumorigenic:high
Reproductive Effective:high
2-[(E)-2-[5-(2,5-dichlorophenyl)furan-2-yl]ethenyl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is not a drug-like molecule.
| MolName | 2-[(E)-2-[5-(2,5-dichlorophenyl)furan-2-yl]ethenyl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile |
| MolecularFormula | C23H15N3O2Cl2S |
| Smiles | N#CC(C(NC(/C=C/c1ccc(-c(cc(cc2)Cl)c2Cl)o1)N1c2ccccc2)=O)=C1S |
| InChI | InChI=1S/C23H15Cl2N3O2S/c24-14-6-9-19(25)17(12-14)20-10-7-16(30-20)8-11-21-27-22(29)18(13-26)23(31)28(21)15-4-2-1-3-5-15/h1-12,21,31H,(H,27,29)/t21-/m0/s1 |
| InChIK | GLSUONZYFCGARF-NRFANRHFSA-N |
| TotalMolweight | 468.363 |
| Molweight | 468.363 |
| MonoisotopicMass | 467.026201 |
| CLogP | 5.441 |
| CLogS | -8.137 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 338.81 |
| Relative PSA | 0.23119 |
| PolarSurfaceArea | 108.07 |
| Druglikeness | -1.6389 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | polar activated DB; twice activated DB |
| Shape Index | 0.48387 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - 2-[(E)-2-[5-(2,5-dichlorophenyl)furan-2-yl]ethenyl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile | 2 - 2-[(E)-2-[5-(2,5-dichlorophenyl)furan-2-yl]ethenyl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
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