5-nitro-N-[(Z)-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide
Formula:C21H13N4O3F3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
5-nitro-N-[(Z)-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide is a drug-like molecule.
| MolName | 5-nitro-N-[(Z)-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide |
| MolecularFormula | C21H13N4O3F3S |
| Smiles | [O-][N+](c(cc1)cc2c1sc(C(N/N=C\c1cccn1-c1cc(C(F)(F)F)ccc1)=O)c2)=O |
| InChI | InChI=1S/C21H13F3N4O3S/c22-21(23,24)14-3-1-4-15(11-14)27-8-2-5-17(27)12-25-26-20(29)19-10-13-9-16(28(30)31)6-7-18(13)32-19/h1-12H,(H,26,29) |
| InChIK | XJYATWWXCRAEQA-UHFFFAOYSA-N |
| TotalMolweight | 458.419 |
| Molweight | 458.419 |
| MonoisotopicMass | 458.066045 |
| CLogP | 4.2884 |
| CLogS | -8.645 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 319.62 |
| Relative PSA | 0.29304 |
| PolarSurfaceArea | 120.45 |
| Druglikeness | -5.7986 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.5625 |
| 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 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 5-nitro-N-[(Z)-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide | 2 - 5-nitro-N-[(Z)-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off