2-[5-[(Z)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]furan-2-yl]benzonitrile
Formula:C22H16N4O2S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
2-[5-[(Z)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]furan-2-yl]benzonitrile is a drug-like molecule.
| MolName | 2-[5-[(Z)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]furan-2-yl]benzonitrile |
| MolecularFormula | C22H16N4O2S |
| Smiles | N#Cc(cccc1)c1-c1ccc(/C=N\N(C=Nc2c3c(CCCC4)c4s2)C3=O)o1 |
| InChI | InChI=1S/C22H16N4O2S/c23-11-14-5-1-2-6-16(14)18-10-9-15(28-18)12-25-26-13-24-21-20(22(26)27)17-7-3-4-8-19(17)29-21/h1-2,5-6,9-10,12-13H,3-4,7-8H2 |
| InChIK | PRDQQZJLMNUSFV-UHFFFAOYSA-N |
| TotalMolweight | 400.461 |
| Molweight | 400.461 |
| MonoisotopicMass | 400.099396 |
| CLogP | 4.4595 |
| CLogS | -7.284 |
| H Acceptors | 6 |
| TotalSurfaceArea | 305.73 |
| Relative PSA | 0.28666 |
| PolarSurfaceArea | 110.2 |
| Druglikeness | -0.91607 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.55172 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 4 |
| StereoCon |
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1 - 2-[5-[(Z)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]furan-2-yl]benzonitrile | 2 - 2-[5-[(Z)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]furan-2-yl]benzonitrile
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