2-[(Z)-2-(1-benzofuran-2-yl)-2-hydroxyethenyl]sulfanyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
Formula:C21H15N2O2F3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(Z)-2-(1-benzofuran-2-yl)-2-hydroxyethenyl]sulfanyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile is a drug-like molecule.
| MolName | 2-[(Z)-2-(1-benzofuran-2-yl)-2-hydroxyethenyl]sulfanyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile |
| MolecularFormula | C21H15N2O2F3S |
| Smiles | N#Cc1c(C(F)(F)F)c(CCCC2)c2nc1S/C=C(/c1cc(cccc2)c2o1)\O |
| InChI | InChI=1S/C21H15F3N2O2S/c22-21(23,24)19-13-6-2-3-7-15(13)26-20(14(19)10-25)29-11-16(27)18-9-12-5-1-4-8-17(12)28-18/h1,4-5,8-9,11,27H,2-3,6-7H2 |
| InChIK | ABCAWUXSEMWROP-UHFFFAOYSA-N |
| TotalMolweight | 416.422 |
| Molweight | 416.422 |
| MonoisotopicMass | 416.080632 |
| CLogP | 4.7048 |
| CLogS | -6.491 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 297.33 |
| Relative PSA | 0.23284 |
| PolarSurfaceArea | 95.35 |
| Druglikeness | -16.896 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.48276 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 2-[(Z)-2-(1-benzofuran-2-yl)-2-hydroxyethenyl]sulfanyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile | 2 - 2-[(Z)-2-(1-benzofuran-2-yl)-2-hydroxyethenyl]sulfanyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
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