(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-thiophen-3-ylprop-2-enamide
Formula:C17H13N3OS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-thiophen-3-ylprop-2-enamide is a drug-like molecule.
| MolName | (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-thiophen-3-ylprop-2-enamide |
| MolecularFormula | C17H13N3OS2 |
| Smiles | N#C/C(/C(Nc(sc1c2CCCC1)c2C#N)=O)=C\c1cscc1 |
| InChI | InChI=1S/C17H13N3OS2/c18-8-12(7-11-5-6-22-10-11)16(21)20-17-14(9-19)13-3-1-2-4-15(13)23-17/h5-7,10H,1-4H2,(H,20,21) |
| InChIK | ONTZHEHELYVEAV-UHFFFAOYSA-N |
| TotalMolweight | 339.442 |
| Molweight | 339.442 |
| MonoisotopicMass | 339.050002 |
| CLogP | 3.8213 |
| CLogS | -5.695 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 263.78 |
| Relative PSA | 0.35006 |
| PolarSurfaceArea | 133.16 |
| Druglikeness | -5.1816 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.52174 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 10 |
| Sp3Atoms | 4 |
| Amides | 1 |
| StereoCon |
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1 - (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-thiophen-3-ylprop-2-enamide | 2 - (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-thiophen-3-ylprop-2-enamide
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