(E)-3-(3-bromophenyl)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide
Formula:C19H14N3OBrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(3-bromophenyl)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-(3-bromophenyl)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide |
| MolecularFormula | C19H14N3OBrS |
| Smiles | N#C/C(/C(Nc(sc1c2CCCC1)c2C#N)=O)=C\c1cccc(Br)c1 |
| InChI | InChI=1S/C19H14BrN3OS/c20-14-5-3-4-12(9-14)8-13(10-21)18(24)23-19-16(11-22)15-6-1-2-7-17(15)25-19/h3-5,8-9H,1-2,6-7H2,(H,23,24) |
| InChIK | YWUSKJKLLUQJLG-UHFFFAOYSA-N |
| TotalMolweight | 412.31 |
| Molweight | 412.31 |
| MonoisotopicMass | 411.004093 |
| CLogP | 4.7621 |
| CLogS | -6.629 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 286.47 |
| Relative PSA | 0.25127 |
| PolarSurfaceArea | 104.92 |
| Druglikeness | -6.9716 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.52 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 4 |
| Amides | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-3-(3-bromophenyl)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide | 2 - (E)-3-(3-bromophenyl)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide
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