1-oxo-2-phenyl-4,6-bis(2,2,2-trifluoroethoxy)-1-benzothiophen-3-amine
Formula:C18H13NO3F6S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
1-oxo-2-phenyl-4,6-bis(2,2,2-trifluoroethoxy)-1-benzothiophen-3-amine is a drug-like molecule.
| MolName | 1-oxo-2-phenyl-4,6-bis(2,2,2-trifluoroethoxy)-1-benzothiophen-3-amine |
| MolecularFormula | C18H13NO3F6S |
| Smiles | NC(c(c(OCC(F)(F)F)c1)c2cc1OCC(F)(F)F)=C(c1ccccc1)S2=O |
| InChI | InChI=1S/C18H15F6NO3S/c19-17(20,21)8-27-11-6-12(28-9-18(22,23)24)14-13(7-11)29(26)16(15(14)25)10-4-2-1-3-5-10/h1-7H,8-9,25,29H2 |
| InChIK | WJJSPNSEHMVJLN-UHFFFAOYSA-N |
| TotalMolweight | 437.359 |
| Molweight | 437.359 |
| MonoisotopicMass | 437.052032 |
| CLogP | 3.387 |
| CLogS | -3.594 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 280.12 |
| Relative PSA | 0.20702 |
| PolarSurfaceArea | 80.76 |
| Druglikeness | -7.3738 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.44828 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 6 |
| StereoCon | racemate |
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1 - 1-oxo-2-phenyl-4,6-bis(2,2,2-trifluoroethoxy)-1-benzothiophen-3-amine | 2 - 1-oxo-2-phenyl-4,6-bis(2,2,2-trifluoroethoxy)-1-benzothiophen-3-amine
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