2-[1-[(Z)-3-oxo-1-phenyl-3-thiophen-2-ylprop-1-en-2-yl]pyridin-2-ylidene]propanedinitrile
Formula:C21H13N3OS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[1-[(Z)-3-oxo-1-phenyl-3-thiophen-2-ylprop-1-en-2-yl]pyridin-2-ylidene]propanedinitrile is a drug-like molecule.
| MolName | 2-[1-[(Z)-3-oxo-1-phenyl-3-thiophen-2-ylprop-1-en-2-yl]pyridin-2-ylidene]propanedinitrile |
| MolecularFormula | C21H13N3OS |
| Smiles | N#CC(C#N)=C(C=CC=C1)N1/C(/C(c1cccs1)=O)=C\c1ccccc1 |
| InChI | InChI=1S/C21H13N3OS/c22-14-17(15-23)18-9-4-5-11-24(18)19(13-16-7-2-1-3-8-16)21(25)20-10-6-12-26-20/h1-13H |
| InChIK | ACPFNRHMOAPTCY-UHFFFAOYSA-N |
| TotalMolweight | 355.42 |
| Molweight | 355.42 |
| MonoisotopicMass | 355.077932 |
| CLogP | 3.7792 |
| CLogS | -5.533 |
| H Acceptors | 4 |
| TotalSurfaceArea | 287.56 |
| Relative PSA | 0.22281 |
| PolarSurfaceArea | 96.13 |
| Druglikeness | -4.5761 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; 1,1-dinitrile |
| Shape Index | 0.42308 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Symmetricatoms | 4 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 2-[1-[(Z)-3-oxo-1-phenyl-3-thiophen-2-ylprop-1-en-2-yl]pyridin-2-ylidene]propanedinitrile | 2 - 2-[1-[(Z)-3-oxo-1-phenyl-3-thiophen-2-ylprop-1-en-2-yl]pyridin-2-ylidene]propanedinitrile
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