5-phenyl-3-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]thieno[2,3-d]pyrimidin-4-one
Formula:C20H12N3OF3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
5-phenyl-3-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]thieno[2,3-d]pyrimidin-4-one is a drug-like molecule.
| MolName | 5-phenyl-3-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]thieno[2,3-d]pyrimidin-4-one |
| MolecularFormula | C20H12N3OF3S |
| Smiles | O=C(c1c(N=C2)scc1-c1ccccc1)N2/N=C\c1c(C(F)(F)F)cccc1 |
| InChI | InChI=1S/C20H12F3N3OS/c21-20(22,23)16-9-5-4-8-14(16)10-25-26-12-24-18-17(19(26)27)15(11-28-18)13-6-2-1-3-7-13/h1-12H |
| InChIK | QLPUXZFDGKSRPO-UHFFFAOYSA-N |
| TotalMolweight | 399.395 |
| Molweight | 399.395 |
| MonoisotopicMass | 399.065316 |
| CLogP | 4.9535 |
| CLogS | -6.713 |
| H Acceptors | 4 |
| TotalSurfaceArea | 282.25 |
| Relative PSA | 0.21247 |
| PolarSurfaceArea | 73.27 |
| Druglikeness | -1.4537 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| StereoCon |
Click to Load Molecule:
1 - 5-phenyl-3-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]thieno[2,3-d]pyrimidin-4-one | 2 - 5-phenyl-3-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]thieno[2,3-d]pyrimidin-4-one
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off