N-[(Z)-[5-(2-cyanophenyl)furan-2-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
Formula:C21H12N4O4S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
N-[(Z)-[5-(2-cyanophenyl)furan-2-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-[5-(2-cyanophenyl)furan-2-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide |
| MolecularFormula | C21H12N4O4S |
| Smiles | N#Cc(cccc1)c1-c1ccc(/C=N\NC(c2cc(cc(cc3)[N+]([O-])=O)c3s2)=O)o1 |
| InChI | InChI=1S/C21H12N4O4S/c22-11-13-3-1-2-4-17(13)18-7-6-16(29-18)12-23-24-21(26)20-10-14-9-15(25(27)28)5-8-19(14)30-20/h1-10,12H,(H,24,26) |
| InChIK | HSAXDCUWVBEFCL-UHFFFAOYSA-N |
| TotalMolweight | 416.416 |
| Molweight | 416.416 |
| MonoisotopicMass | 416.057926 |
| CLogP | 3.9757 |
| CLogS | -7.763 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 312.36 |
| Relative PSA | 0.36644 |
| PolarSurfaceArea | 152.45 |
| Druglikeness | -1.8959 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 20 |
| Sp3Atoms | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - N-[(Z)-[5-(2-cyanophenyl)furan-2-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide | 2 - N-[(Z)-[5-(2-cyanophenyl)furan-2-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off