N'-[(Z)-(3-chloro-4-nitrophenyl)methylideneamino]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)oxamide
Formula:C18H14N5O4ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N'-[(Z)-(3-chloro-4-nitrophenyl)methylideneamino]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)oxamide is a drug-like molecule.
| MolName | N'-[(Z)-(3-chloro-4-nitrophenyl)methylideneamino]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)oxamide |
| MolecularFormula | C18H14N5O4ClS |
| Smiles | N#Cc1c(NC(C(N/N=C\c(cc2)cc(Cl)c2[N+]([O-])=O)=O)=O)sc2c1CCCC2 |
| InChI | InChI=1S/C18H14ClN5O4S/c19-13-7-10(5-6-14(13)24(27)28)9-21-23-17(26)16(25)22-18-12(8-20)11-3-1-2-4-15(11)29-18/h5-7,9H,1-4H2,(H,22,25)(H,23,26) |
| InChIK | QLRIASITKBAJFM-UHFFFAOYSA-N |
| TotalMolweight | 431.859 |
| Molweight | 431.859 |
| MonoisotopicMass | 431.045502 |
| CLogP | 2.8769 |
| CLogS | -6.746 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 314.48 |
| Relative PSA | 0.397 |
| PolarSurfaceArea | 168.41 |
| Druglikeness | -9.3232 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde; limit! oxal-diamide |
| Shape Index | 0.58621 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 5 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - N'-[(Z)-(3-chloro-4-nitrophenyl)methylideneamino]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)oxamide | 2 - N'-[(Z)-(3-chloro-4-nitrophenyl)methylideneamino]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)oxamide
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