2-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
Formula:C23H18N2OCl2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is not a drug-like molecule.
| MolName | 2-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile |
| MolecularFormula | C23H18N2OCl2S |
| Smiles | N#Cc1c(/N=C\c(cccc2)c2OCc(ccc(Cl)c2)c2Cl)sc2c1CCCC2 |
| InChI | InChI=1S/C23H18Cl2N2OS/c24-17-10-9-16(20(25)11-17)14-28-21-7-3-1-5-15(21)13-27-23-19(12-26)18-6-2-4-8-22(18)29-23/h1,3,5,7,9-11,13H,2,4,6,8,14H2 |
| InChIK | URASCPXDCZNQTG-UHFFFAOYSA-N |
| TotalMolweight | 441.381 |
| Molweight | 441.381 |
| MonoisotopicMass | 440.051687 |
| CLogP | 6.6421 |
| CLogS | -7.996 |
| H Acceptors | 3 |
| TotalSurfaceArea | 331.33 |
| Relative PSA | 0.1673 |
| PolarSurfaceArea | 73.62 |
| Druglikeness | -7.3868 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.55172 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 6 |
| StereoCon |
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1 - 2-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile | 2 - 2-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
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