(E)-3-(3-bromo-4-prop-2-ynoxyphenyl)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide
Formula:C22H16N3O2BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(3-bromo-4-prop-2-ynoxyphenyl)-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-bromo-4-prop-2-ynoxyphenyl)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide |
| MolecularFormula | C22H16N3O2BrS |
| Smiles | C#CCOc(ccc(/C=C(/C(Nc(sc1c2CCCC1)c2C#N)=O)\C#N)c1)c1Br |
| InChI | InChI=1S/C22H16BrN3O2S/c1-2-9-28-19-8-7-14(11-18(19)23)10-15(12-24)21(27)26-22-17(13-25)16-5-3-4-6-20(16)29-22/h1,7-8,10-11H,3-6,9H2,(H,26,27) |
| InChIK | PAVXABGMXWQAQO-UHFFFAOYSA-N |
| TotalMolweight | 466.358 |
| Molweight | 466.358 |
| MonoisotopicMass | 465.014658 |
| CLogP | 4.7193 |
| CLogS | -7.271 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 334.04 |
| Relative PSA | 0.24542 |
| PolarSurfaceArea | 114.15 |
| Druglikeness | -7.1107 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.58621 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 6 |
| Amides | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-3-(3-bromo-4-prop-2-ynoxyphenyl)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide | 2 - (E)-3-(3-bromo-4-prop-2-ynoxyphenyl)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide
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