[4-[(Z)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]phenyl] pyridine-3-carboxylate
Formula:C23H18N4O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-[(Z)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]phenyl] pyridine-3-carboxylate is a drug-like molecule.
| MolName | [4-[(Z)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]phenyl] pyridine-3-carboxylate |
| MolecularFormula | C23H18N4O3S |
| Smiles | O=C(c1cnccc1)Oc1ccc(/C=N\N(C=Nc2c3c(CCCC4)c4s2)C3=O)cc1 |
| InChI | InChI=1S/C23H18N4O3S/c28-22-20-18-5-1-2-6-19(18)31-21(20)25-14-27(22)26-12-15-7-9-17(10-8-15)30-23(29)16-4-3-11-24-13-16/h3-4,7-14H,1-2,5-6H2 |
| InChIK | JAKARIJPBSQKPG-UHFFFAOYSA-N |
| TotalMolweight | 430.487 |
| Molweight | 430.487 |
| MonoisotopicMass | 430.109961 |
| CLogP | 4.1146 |
| CLogS | -5.726 |
| H Acceptors | 7 |
| TotalSurfaceArea | 320.84 |
| Relative PSA | 0.29292 |
| PolarSurfaceArea | 112.46 |
| Druglikeness | 1.0715 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.6129 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - [4-[(Z)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]phenyl] pyridine-3-carboxylate | 2 - [4-[(Z)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]phenyl] pyridine-3-carboxylate
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