(E)-3-[2-(4-chlorophenyl)sulfanylthiophen-3-yl]-2-[5-(trifluoromethyl)pyridin-2-yl]sulfonylprop-2-enenitrile
Formula:C19H10N2O2ClF3S3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-[2-(4-chlorophenyl)sulfanylthiophen-3-yl]-2-[5-(trifluoromethyl)pyridin-2-yl]sulfonylprop-2-enenitrile is a drug-like molecule.
| MolName | (E)-3-[2-(4-chlorophenyl)sulfanylthiophen-3-yl]-2-[5-(trifluoromethyl)pyridin-2-yl]sulfonylprop-2-enenitrile |
| MolecularFormula | C19H10N2O2ClF3S3 |
| Smiles | N#C/C(/S(c1ncc(C(F)(F)F)cc1)(=O)=O)=C\c1c(Sc(cc2)ccc2Cl)scc1 |
| InChI | InChI=1S/C19H10ClF3N2O2S3/c20-14-2-4-15(5-3-14)29-18-12(7-8-28-18)9-16(10-24)30(26,27)17-6-1-13(11-25-17)19(21,22)23/h1-9,11H |
| InChIK | AIMSXWLLMXAZFE-UHFFFAOYSA-N |
| TotalMolweight | 486.945 |
| Molweight | 486.945 |
| MonoisotopicMass | 485.954499 |
| CLogP | 4.7705 |
| CLogS | -6.428 |
| H Acceptors | 4 |
| TotalSurfaceArea | 324.85 |
| Relative PSA | 0.28001 |
| PolarSurfaceArea | 132.74 |
| Druglikeness | -10.836 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.56667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 5 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - (E)-3-[2-(4-chlorophenyl)sulfanylthiophen-3-yl]-2-[5-(trifluoromethyl)pyridin-2-yl]sulfonylprop-2-enenitrile | 2 - (E)-3-[2-(4-chlorophenyl)sulfanylthiophen-3-yl]-2-[5-(trifluoromethyl)pyridin-2-yl]sulfonylprop-2-enenitrile
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