2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]acetamide
Formula:C27H24N4O2S2
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)-[(E)-3-phenylprop-2-enylidene]amino]acetamide is not 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)-[(E)-3-phenylprop-2-enylidene]amino]acetamide |
| MolecularFormula | C27H24N4O2S2 |
| Smiles | O=C(CSC(N1c2ccccc2)=Nc(sc2c3CCCC2)c3C1=O)N/N=C\C=C\c1ccccc1 |
| InChI | InChI=1S/C27H24N4O2S2/c32-23(30-28-17-9-12-19-10-3-1-4-11-19)18-34-27-29-25-24(21-15-7-8-16-22(21)35-25)26(33)31(27)20-13-5-2-6-14-20/h1-6,9-14,17H,7-8,15-16,18H2,(H,30,32) |
| InChIK | BTNLQRFTSSODLN-UHFFFAOYSA-N |
| TotalMolweight | 500.646 |
| Molweight | 500.646 |
| MonoisotopicMass | 500.134066 |
| CLogP | 5.4418 |
| CLogS | -7.669 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 379.5 |
| Relative PSA | 0.26867 |
| PolarSurfaceArea | 127.67 |
| Druglikeness | 2.4827 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.54286 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 7 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 6 |
| Symmetricatoms | 4 |
| Amides | 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)-[(E)-3-phenylprop-2-enylidene]amino]acetamide | 2 - 2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]acetamide
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