(E)-3-[4-(difluoromethoxy)phenyl]-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile
Formula:C20H15N3O2F2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-[4-(difluoromethoxy)phenyl]-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-3-[4-(difluoromethoxy)phenyl]-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile |
| MolecularFormula | C20H15N3O2F2S |
| Smiles | N#C/C(/C(N1)=Nc(sc2c3CCCC2)c3C1=O)=C\c(cc1)ccc1OC(F)F |
| InChI | InChI=1S/C20H15F2N3O2S/c21-20(22)27-13-7-5-11(6-8-13)9-12(10-23)17-24-18(26)16-14-3-1-2-4-15(14)28-19(16)25-17/h5-9,20H,1-4H2,(H,24,25,26) |
| InChIK | YJETTXUORAAXSM-UHFFFAOYSA-N |
| TotalMolweight | 399.42 |
| Molweight | 399.42 |
| MonoisotopicMass | 399.085303 |
| CLogP | 3.7964 |
| CLogS | -5.721 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 290.8 |
| Relative PSA | 0.27486 |
| PolarSurfaceArea | 102.72 |
| Druglikeness | -7.4139 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 6 |
| Symmetricatoms | 3 |
| Amides | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-3-[4-(difluoromethoxy)phenyl]-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile | 2 - (E)-3-[4-(difluoromethoxy)phenyl]-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off