3-chloro-N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide
Formula:C20H13N4O3ClS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
3-chloro-N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide is a drug-like molecule.
| MolName | 3-chloro-N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide |
| MolecularFormula | C20H13N4O3ClS |
| Smiles | [O-][N+](c(cc1)ccc1-n1c(/C=N\NC(c(sc2c3cccc2)c3Cl)=O)ccc1)=O |
| InChI | InChI=1S/C20H13ClN4O3S/c21-18-16-5-1-2-6-17(16)29-19(18)20(26)23-22-12-15-4-3-11-24(15)13-7-9-14(10-8-13)25(27)28/h1-12H,(H,23,26) |
| InChIK | MSXQMOXLKHESCY-UHFFFAOYSA-N |
| TotalMolweight | 424.867 |
| Molweight | 424.867 |
| MonoisotopicMass | 424.039688 |
| CLogP | 4.0461 |
| CLogS | -8.603 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 305.58 |
| Relative PSA | 0.3065 |
| PolarSurfaceArea | 120.45 |
| Druglikeness | 1.4285 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde; 3-halo-enone |
| 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 | 20 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 3-chloro-N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide | 2 - 3-chloro-N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off