(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-hydroxy-3,5-diiodophenyl)prop-2-enamide
Formula:C19H13N3O2I2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-hydroxy-3,5-diiodophenyl)prop-2-enamide is not a drug-like molecule.
| MolName | (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-hydroxy-3,5-diiodophenyl)prop-2-enamide |
| MolecularFormula | C19H13N3O2I2S |
| Smiles | N#C/C(/C(Nc(sc1c2CCCC1)c2C#N)=O)=C\c(cc1I)cc(I)c1O |
| InChI | InChI=1S/C19H13I2N3O2S/c20-14-6-10(7-15(21)17(14)25)5-11(8-22)18(26)24-19-13(9-23)12-3-1-2-4-16(12)27-19/h5-7,25H,1-4H2,(H,24,26) |
| InChIK | QJEDOOIKANFGEA-UHFFFAOYSA-N |
| TotalMolweight | 601.197 |
| Molweight | 601.197 |
| MonoisotopicMass | 600.881793 |
| CLogP | 4.5654 |
| CLogS | -7.531 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 326.75 |
| Relative PSA | 0.26038 |
| PolarSurfaceArea | 125.15 |
| Druglikeness | -4.7331 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.51852 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 5 |
| Symmetricatoms | 3 |
| Amides | 1 |
| StereoCon |
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1 - (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-hydroxy-3,5-diiodophenyl)prop-2-enamide | 2 - (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-hydroxy-3,5-diiodophenyl)prop-2-enamide
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