N-[(Z)-[1-(cyanomethyl)indol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
Formula:C20H13N5O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-[1-(cyanomethyl)indol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-[1-(cyanomethyl)indol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide |
| MolecularFormula | C20H13N5O3S |
| Smiles | N#CCn1c(cccc2)c2c(/C=N\NC(c2cc(cc(cc3)[N+]([O-])=O)c3s2)=O)c1 |
| InChI | InChI=1S/C20H13N5O3S/c21-7-8-24-12-14(16-3-1-2-4-17(16)24)11-22-23-20(26)19-10-13-9-15(25(27)28)5-6-18(13)29-19/h1-6,9-12H,8H2,(H,23,26) |
| InChIK | XXBKFCJZYXWDDC-UHFFFAOYSA-N |
| TotalMolweight | 403.421 |
| Molweight | 403.421 |
| MonoisotopicMass | 403.07391 |
| CLogP | 2.875 |
| CLogS | -5.871 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 300.47 |
| Relative PSA | 0.35684 |
| PolarSurfaceArea | 144.24 |
| Druglikeness | -2.1604 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.58621 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - N-[(Z)-[1-(cyanomethyl)indol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide | 2 - N-[(Z)-[1-(cyanomethyl)indol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off