N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N'-[(Z)-(2-nitrophenyl)methylideneamino]oxamide
Formula:C18H15N5O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N'-[(Z)-(2-nitrophenyl)methylideneamino]oxamide is a drug-like molecule.
| MolName | N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N'-[(Z)-(2-nitrophenyl)methylideneamino]oxamide |
| MolecularFormula | C18H15N5O4S |
| Smiles | N#Cc1c(NC(C(N/N=C\c(cccc2)c2[N+]([O-])=O)=O)=O)sc2c1CCCC2 |
| InChI | InChI=1S/C18H15N5O4S/c19-9-13-12-6-2-4-8-15(12)28-18(13)21-16(24)17(25)22-20-10-11-5-1-3-7-14(11)23(26)27/h1,3,5,7,10H,2,4,6,8H2,(H,21,24)(H,22,25) |
| InChIK | PUOAJDZGVNGDOY-UHFFFAOYSA-N |
| TotalMolweight | 397.414 |
| Molweight | 397.414 |
| MonoisotopicMass | 397.084475 |
| CLogP | 2.2709 |
| CLogS | -6.01 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 299.06 |
| Relative PSA | 0.41747 |
| PolarSurfaceArea | 168.41 |
| Druglikeness | -9.3622 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde; limit! oxal-diamide |
| Shape Index | 0.53571 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 5 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N'-[(Z)-(2-nitrophenyl)methylideneamino]oxamide | 2 - N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N'-[(Z)-(2-nitrophenyl)methylideneamino]oxamide
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