2-[[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione
Formula:C25H22N2O3S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
2-[[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione is a drug-like molecule.
| MolName | 2-[[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione |
| MolecularFormula | C25H22N2O3S |
| Smiles | O=C(/C=C/c1cccs1)N1CCC(CN(C(c2c3c4cccc3ccc2)=O)C4=O)CC1 |
| InChI | InChI=1S/C25H22N2O3S/c28-22(10-9-19-6-3-15-31-19)26-13-11-17(12-14-26)16-27-24(29)20-7-1-4-18-5-2-8-21(23(18)20)25(27)30/h1-10,15,17H,11-14,16H2 |
| InChIK | AKZILICYUSUOAS-UHFFFAOYSA-N |
| TotalMolweight | 430.527 |
| Molweight | 430.527 |
| MonoisotopicMass | 430.135113 |
| CLogP | 4.5801 |
| CLogS | -5.302 |
| H Acceptors | 5 |
| TotalSurfaceArea | 318.21 |
| Relative PSA | 0.20923 |
| PolarSurfaceArea | 85.93 |
| Druglikeness | 4.6607 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.54839 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 6 |
| Symmetricatoms | 8 |
| Amides | 2 |
| StereoCon |
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1 - 2-[[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione | 2 - 2-[[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione
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