(E)-3-(3-phenoxythiophen-2-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile
Formula:C18H11NO2S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(3-phenoxythiophen-2-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-3-(3-phenoxythiophen-2-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile |
| MolecularFormula | C18H11NO2S2 |
| Smiles | N#C/C(/C(c1cccs1)=O)=C\c(scc1)c1Oc1ccccc1 |
| InChI | InChI=1S/C18H11NO2S2/c19-12-13(18(20)16-7-4-9-22-16)11-17-15(8-10-23-17)21-14-5-2-1-3-6-14/h1-11H |
| InChIK | ZBJSKVKGESVXSR-UHFFFAOYSA-N |
| TotalMolweight | 337.422 |
| Molweight | 337.422 |
| MonoisotopicMass | 337.023119 |
| CLogP | 4.2846 |
| CLogS | -6.429 |
| H Acceptors | 3 |
| TotalSurfaceArea | 258.83 |
| Relative PSA | 0.29873 |
| PolarSurfaceArea | 106.57 |
| Druglikeness | -1.7353 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.56522 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| StereoCon |
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