5-nitro-N-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide
Formula:C21H12N3O4F3S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
5-nitro-N-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide is a drug-like molecule.
| MolName | 5-nitro-N-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide |
| MolecularFormula | C21H12N3O4F3S |
| Smiles | [O-][N+](c(cc1)cc2c1sc(C(N/N=C\c1ccc(-c3cc(C(F)(F)F)ccc3)o1)=O)c2)=O |
| InChI | InChI=1S/C21H12F3N3O4S/c22-21(23,24)14-3-1-2-12(8-14)17-6-5-16(31-17)11-25-26-20(28)19-10-13-9-15(27(29)30)4-7-18(13)32-19/h1-11H,(H,26,28) |
| InChIK | HFLIRTAQIHVNJP-UHFFFAOYSA-N |
| TotalMolweight | 459.403 |
| Molweight | 459.403 |
| MonoisotopicMass | 459.050061 |
| CLogP | 4.9884 |
| CLogS | -7.768 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 320.11 |
| Relative PSA | 0.3152 |
| PolarSurfaceArea | 128.66 |
| Druglikeness | -4.8059 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.59375 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 20 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 5-nitro-N-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide | 2 - 5-nitro-N-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off