5-nitro-N-[(Z)-(4-pyrrolidin-1-ylnaphthalen-1-yl)methylideneamino]-1-benzothiophene-2-carboxamide
Formula:C24H20N4O3S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
5-nitro-N-[(Z)-(4-pyrrolidin-1-ylnaphthalen-1-yl)methylideneamino]-1-benzothiophene-2-carboxamide is a drug-like molecule.
| MolName | 5-nitro-N-[(Z)-(4-pyrrolidin-1-ylnaphthalen-1-yl)methylideneamino]-1-benzothiophene-2-carboxamide |
| MolecularFormula | C24H20N4O3S |
| Smiles | [O-][N+](c(cc1)cc2c1sc(C(N/N=C\c(c1ccccc11)ccc1N1CCCC1)=O)c2)=O |
| InChI | InChI=1S/C24H20N4O3S/c29-24(23-14-17-13-18(28(30)31)8-10-22(17)32-23)26-25-15-16-7-9-21(27-11-3-4-12-27)20-6-2-1-5-19(16)20/h1-2,5-10,13-15H,3-4,11-12H2,(H,26,29) |
| InChIK | UIHGCGNFMNAVBI-UHFFFAOYSA-N |
| TotalMolweight | 444.514 |
| Molweight | 444.514 |
| MonoisotopicMass | 444.125611 |
| CLogP | 4.8866 |
| CLogS | -7.858 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 327.64 |
| Relative PSA | 0.27573 |
| PolarSurfaceArea | 118.76 |
| Druglikeness | 1.911 |
| Mutagenic | high |
| Tumorigenic | high |
| 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 | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 19 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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