(E)-3-[5-(2-phenylethynyl)thiophen-2-yl]-2-(thiophene-2-carbonyl)prop-2-enenitrile
Formula:C20H11NOS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-[5-(2-phenylethynyl)thiophen-2-yl]-2-(thiophene-2-carbonyl)prop-2-enenitrile is not a drug-like molecule.
| MolName | (E)-3-[5-(2-phenylethynyl)thiophen-2-yl]-2-(thiophene-2-carbonyl)prop-2-enenitrile |
| MolecularFormula | C20H11NOS2 |
| Smiles | N#C/C(/C(c1cccs1)=O)=C\c1ccc(C#Cc2ccccc2)s1 |
| InChI | InChI=1S/C20H11NOS2/c21-14-16(20(22)19-7-4-12-23-19)13-18-11-10-17(24-18)9-8-15-5-2-1-3-6-15/h1-7,10-13H |
| InChIK | JTDIMFIRMMUSMZ-UHFFFAOYSA-N |
| TotalMolweight | 345.445 |
| Molweight | 345.445 |
| MonoisotopicMass | 345.028204 |
| CLogP | 5.1552 |
| CLogS | -5.278 |
| H Acceptors | 2 |
| TotalSurfaceArea | 278.63 |
| Relative PSA | 0.24161 |
| PolarSurfaceArea | 97.34 |
| Druglikeness | -5.4589 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Symmetricatoms | 2 |
| StereoCon |
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