(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2-fluoro-4-pyrrolidin-1-ylphenyl)prop-2-enamide
Formula:C23H21N4OFS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2-fluoro-4-pyrrolidin-1-ylphenyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2-fluoro-4-pyrrolidin-1-ylphenyl)prop-2-enamide |
| MolecularFormula | C23H21N4OFS |
| Smiles | N#C/C(/C(Nc(sc1c2CCCC1)c2C#N)=O)=C\c(ccc(N1CCCC1)c1)c1F |
| InChI | InChI=1S/C23H21FN4OS/c24-20-12-17(28-9-3-4-10-28)8-7-15(20)11-16(13-25)22(29)27-23-19(14-26)18-5-1-2-6-21(18)30-23/h7-8,11-12H,1-6,9-10H2,(H,27,29) |
| InChIK | NKEOMFLSAPNRAA-UHFFFAOYSA-N |
| TotalMolweight | 420.511 |
| Molweight | 420.511 |
| MonoisotopicMass | 420.142009 |
| CLogP | 4.6287 |
| CLogS | -6.831 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 326.03 |
| Relative PSA | 0.23167 |
| PolarSurfaceArea | 108.16 |
| Druglikeness | -3.9802 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.53333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 8 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| StereoCon |
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1 - (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2-fluoro-4-pyrrolidin-1-ylphenyl)prop-2-enamide | 2 - (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2-fluoro-4-pyrrolidin-1-ylphenyl)prop-2-enamide
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