(E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide
Formula:C19H13N2O2BrS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide |
| MolecularFormula | C19H13N2O2BrS |
| Smiles | N#C/C(/C(NCc1cccs1)=O)=C\c1ccc(-c(cc2)ccc2Br)o1 |
| InChI | InChI=1S/C19H13BrN2O2S/c20-15-5-3-13(4-6-15)18-8-7-16(24-18)10-14(11-21)19(23)22-12-17-2-1-9-25-17/h1-10H,12H2,(H,22,23) |
| InChIK | IMDQKHWXOKUIGA-UHFFFAOYSA-N |
| TotalMolweight | 413.294 |
| Molweight | 413.294 |
| MonoisotopicMass | 411.988109 |
| CLogP | 4.2284 |
| CLogS | -5.89 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 286.43 |
| Relative PSA | 0.25322 |
| PolarSurfaceArea | 94.27 |
| Druglikeness | -0.76967 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.64 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon |
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1 - (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide | 2 - (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide
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