(E)-3-[4-(2-phenylethynyl)phenyl]-2-(thiophene-2-carbonyl)prop-2-enenitrile
Formula:C22H13NOS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-[4-(2-phenylethynyl)phenyl]-2-(thiophene-2-carbonyl)prop-2-enenitrile is not a drug-like molecule.
| MolName | (E)-3-[4-(2-phenylethynyl)phenyl]-2-(thiophene-2-carbonyl)prop-2-enenitrile |
| MolecularFormula | C22H13NOS |
| Smiles | N#C/C(/C(c1cccs1)=O)=C\c(cc1)ccc1C#Cc1ccccc1 |
| InChI | InChI=1S/C22H13NOS/c23-16-20(22(24)21-7-4-14-25-21)15-19-12-10-18(11-13-19)9-8-17-5-2-1-3-6-17/h1-7,10-15H |
| InChIK | IWLGNMNFOHVAEA-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 | -5.4589 |
| 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 |
Click to Load Molecule:
1 - (E)-3-[4-(2-phenylethynyl)phenyl]-2-(thiophene-2-carbonyl)prop-2-enenitrile | 2 - (E)-3-[4-(2-phenylethynyl)phenyl]-2-(thiophene-2-carbonyl)prop-2-enenitrile
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off