2-[(E)-3-phenylprop-2-enyl]sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
Formula:C20H13N2F3S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(E)-3-phenylprop-2-enyl]sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile is not a drug-like molecule.
| MolName | 2-[(E)-3-phenylprop-2-enyl]sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile |
| MolecularFormula | C20H13N2F3S2 |
| Smiles | N#Cc(c(C(F)(F)F)cc(-c1cccs1)n1)c1SC/C=C/c1ccccc1 |
| InChI | InChI=1S/C20H13F3N2S2/c21-20(22,23)16-12-17(18-9-5-10-26-18)25-19(15(16)13-24)27-11-4-8-14-6-2-1-3-7-14/h1-10,12H,11H2 |
| InChIK | XUDPDQNCEKMOJC-UHFFFAOYSA-N |
| TotalMolweight | 402.463 |
| Molweight | 402.463 |
| MonoisotopicMass | 402.047222 |
| CLogP | 5.9609 |
| CLogS | -6.454 |
| H Acceptors | 2 |
| TotalSurfaceArea | 296.4 |
| Relative PSA | 0.21046 |
| PolarSurfaceArea | 90.22 |
| Druglikeness | -9.8613 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.51852 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - 2-[(E)-3-phenylprop-2-enyl]sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile | 2 - 2-[(E)-3-phenylprop-2-enyl]sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
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