2-[(E)-3-oxo-3-phenylprop-1-enyl]sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
Formula:C20H11N2OF3S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(E)-3-oxo-3-phenylprop-1-enyl]sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile is a drug-like molecule.
| MolName | 2-[(E)-3-oxo-3-phenylprop-1-enyl]sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile |
| MolecularFormula | C20H11N2OF3S2 |
| Smiles | N#Cc(c(C(F)(F)F)cc(-c1cccs1)n1)c1S/C=C/C(c1ccccc1)=O |
| InChI | InChI=1S/C20H11F3N2OS2/c21-20(22,23)15-11-16(18-7-4-9-27-18)25-19(14(15)12-24)28-10-8-17(26)13-5-2-1-3-6-13/h1-11H |
| InChIK | JJHNYZCQOJJCBH-UHFFFAOYSA-N |
| TotalMolweight | 416.446 |
| Molweight | 416.446 |
| MonoisotopicMass | 416.026487 |
| CLogP | 4.9044 |
| CLogS | -6.446 |
| H Acceptors | 3 |
| TotalSurfaceArea | 300.39 |
| Relative PSA | 0.25107 |
| PolarSurfaceArea | 107.29 |
| Druglikeness | -9.0729 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - 2-[(E)-3-oxo-3-phenylprop-1-enyl]sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile | 2 - 2-[(E)-3-oxo-3-phenylprop-1-enyl]sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
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