(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[2-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enamide
Formula:C26H19N3O2Cl2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[2-[(3,4-dichlorophenyl)methoxy]phenyl]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-[2-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enamide |
| MolecularFormula | C26H19N3O2Cl2S |
| Smiles | N#C/C(/C(Nc(sc1c2CCCC1)c2C#N)=O)=C\c(cccc1)c1OCc(cc1)cc(Cl)c1Cl |
| InChI | InChI=1S/C26H19Cl2N3O2S/c27-21-10-9-16(11-22(21)28)15-33-23-7-3-1-5-17(23)12-18(13-29)25(32)31-26-20(14-30)19-6-2-4-8-24(19)34-26/h1,3,5,7,9-12H,2,4,6,8,15H2,(H,31,32) |
| InChIK | GKJGBDGFDHNDNE-UHFFFAOYSA-N |
| TotalMolweight | 508.428 |
| Molweight | 508.428 |
| MonoisotopicMass | 507.057501 |
| CLogP | 6.597 |
| CLogS | -8.608 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 382.2 |
| Relative PSA | 0.2145 |
| PolarSurfaceArea | 114.15 |
| Druglikeness | -5.3111 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.52941 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 6 |
| Amides | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[2-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enamide | 2 - (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[2-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enamide
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