2-[2-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
Formula:C25H23N3O3S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
2-[2-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione is a drug-like molecule.
| MolName | 2-[2-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione |
| MolecularFormula | C25H23N3O3S |
| Smiles | O=C(/C=C/c1cccs1)N1CCN(CCN(C(c2c3c4cccc3ccc2)=O)C4=O)CC1 |
| InChI | InChI=1S/C25H23N3O3S/c29-22(10-9-19-6-3-17-32-19)27-14-11-26(12-15-27)13-16-28-24(30)20-7-1-4-18-5-2-8-21(23(18)20)25(28)31/h1-10,17H,11-16H2 |
| InChIK | MQJWOTUIWICXNM-UHFFFAOYSA-N |
| TotalMolweight | 445.542 |
| Molweight | 445.542 |
| MonoisotopicMass | 445.146012 |
| CLogP | 3.6625 |
| CLogS | -4.055 |
| H Acceptors | 6 |
| TotalSurfaceArea | 329.77 |
| Relative PSA | 0.21266 |
| PolarSurfaceArea | 89.17 |
| Druglikeness | 7.5502 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5625 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 7 |
| Symmetricatoms | 8 |
| Amides | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 2-[2-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione | 2 - 2-[2-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
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