2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide
Formula:C24H21N5O2S2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide is a drug-like molecule.
| MolName | 2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide |
| MolecularFormula | C24H21N5O2S2 |
| Smiles | O=C(CSC(N1c2ccccc2)=Nc(sc2c3CCCC2)c3C1=O)N/N=C\c1cnccc1 |
| InChI | InChI=1S/C24H21N5O2S2/c30-20(28-26-14-16-7-6-12-25-13-16)15-32-24-27-22-21(18-10-4-5-11-19(18)33-22)23(31)29(24)17-8-2-1-3-9-17/h1-3,6-9,12-14H,4-5,10-11,15H2,(H,28,30) |
| InChIK | MAPLOFMZKNORSE-UHFFFAOYSA-N |
| TotalMolweight | 475.596 |
| Molweight | 475.596 |
| MonoisotopicMass | 475.113665 |
| CLogP | 4.4226 |
| CLogS | -6.582 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 351.76 |
| Relative PSA | 0.32104 |
| PolarSurfaceArea | 140.56 |
| Druglikeness | 2.463 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.51515 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide | 2 - 2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide
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