(E)-2-benzoyl-3-[4-(2-phenylethynyl)thiophen-2-yl]prop-2-enenitrile
Formula:C22H13NOS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-benzoyl-3-[4-(2-phenylethynyl)thiophen-2-yl]prop-2-enenitrile is not a drug-like molecule.
| MolName | (E)-2-benzoyl-3-[4-(2-phenylethynyl)thiophen-2-yl]prop-2-enenitrile |
| MolecularFormula | C22H13NOS |
| Smiles | N#C/C(/C(c1ccccc1)=O)=C\c1cc(C#Cc2ccccc2)cs1 |
| InChI | InChI=1S/C22H13NOS/c23-15-20(22(24)19-9-5-2-6-10-19)14-21-13-18(16-25-21)12-11-17-7-3-1-4-8-17/h1-10,13-14,16H |
| InChIK | JEHQIZJWBRTFRI-UHFFFAOYSA-N |
| TotalMolweight | 339.417 |
| Molweight | 339.417 |
| MonoisotopicMass | 339.071784 |
| CLogP | 5.2064 |
| CLogS | -5.158 |
| H Acceptors | 2 |
| TotalSurfaceArea | 282.69 |
| Relative PSA | 0.16612 |
| PolarSurfaceArea | 69.1 |
| Druglikeness | -6.2738 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.64 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Symmetricatoms | 4 |
| StereoCon |
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