2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
Formula:C19H15N2OF3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is a drug-like molecule.
| MolName | 2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one |
| MolecularFormula | C19H15N2OF3S |
| Smiles | O=C1NC(/C=C/c2ccc(C(F)(F)F)cc2)=Nc2c1c(CCCC1)c1s2 |
| InChI | InChI=1S/C19H15F3N2OS/c20-19(21,22)12-8-5-11(6-9-12)7-10-15-23-17(25)16-13-3-1-2-4-14(13)26-18(16)24-15/h5-10H,1-4H2,(H,23,24,25) |
| InChIK | GFXSFJXFSIOQCK-UHFFFAOYSA-N |
| TotalMolweight | 376.401 |
| Molweight | 376.401 |
| MonoisotopicMass | 376.085717 |
| CLogP | 4.6233 |
| CLogS | -5.605 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 265.14 |
| Relative PSA | 0.2126 |
| PolarSurfaceArea | 69.7 |
| Druglikeness | -7.4984 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.57692 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| Amides | 1 |
| StereoCon |
Click to Load Molecule:
1 - 2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one | 2 - 2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
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