2-[(E)-2-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)ethenyl]quinoline
Formula:C25H19N3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(E)-2-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)ethenyl]quinoline is not a drug-like molecule.
| MolName | 2-[(E)-2-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)ethenyl]quinoline |
| MolecularFormula | C25H19N3S |
| Smiles | C(c1ccccc1)n(cc1/C=C/c2nc3ccccc3cc2)nc1-c1cccs1 |
| InChI | InChI=1S/C25H19N3S/c1-2-7-19(8-3-1)17-28-18-21(25(27-28)24-11-6-16-29-24)13-15-22-14-12-20-9-4-5-10-23(20)26-22/h1-16,18H,17H2 |
| InChIK | LETVAAIIHBUPRB-UHFFFAOYSA-N |
| TotalMolweight | 393.513 |
| Molweight | 393.513 |
| MonoisotopicMass | 393.129967 |
| CLogP | 5.4301 |
| CLogS | -5.738 |
| H Acceptors | 3 |
| TotalSurfaceArea | 310.06 |
| Relative PSA | 0.15858 |
| PolarSurfaceArea | 58.95 |
| Druglikeness | 4.9648 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.55172 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 26 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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