(E)-3-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide
Formula:C23H15N3O2BrFS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-3-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide is not a drug-like molecule.
| MolName | (E)-3-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide |
| MolecularFormula | C23H15N3O2BrFS |
| Smiles | N#C/C(/C(Nc(sc1c2CCCC1)c2C#N)=O)=C\c1ccc(-c(ccc(F)c2)c2Br)o1 |
| InChI | InChI=1S/C23H15BrFN3O2S/c24-19-10-14(25)5-7-17(19)20-8-6-15(30-20)9-13(11-26)22(29)28-23-18(12-27)16-3-1-2-4-21(16)31-23/h5-10H,1-4H2,(H,28,29) |
| InChIK | YFLCXRVLUURJRW-UHFFFAOYSA-N |
| TotalMolweight | 496.359 |
| Molweight | 496.359 |
| MonoisotopicMass | 495.005236 |
| CLogP | 5.8018 |
| CLogS | -8.403 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 342.27 |
| Relative PSA | 0.25153 |
| PolarSurfaceArea | 118.06 |
| Druglikeness | -7.4406 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.54839 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 4 |
| Amides | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-3-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide | 2 - (E)-3-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide
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