2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]acetamide
Formula:C21H20N4O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]acetamide is a drug-like molecule.
| MolName | 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]acetamide |
| MolecularFormula | C21H20N4O2S |
| Smiles | O=C(CN(C=Nc1c2c(CCCC3)c3s1)C2=O)N/N=C\C=C\c1ccccc1 |
| InChI | InChI=1S/C21H20N4O2S/c26-18(24-23-12-6-9-15-7-2-1-3-8-15)13-25-14-22-20-19(21(25)27)16-10-4-5-11-17(16)28-20/h1-3,6-9,12,14H,4-5,10-11,13H2,(H,24,26) |
| InChIK | PASPNGFXQKSZFZ-UHFFFAOYSA-N |
| TotalMolweight | 392.482 |
| Molweight | 392.482 |
| MonoisotopicMass | 392.130696 |
| CLogP | 3.2321 |
| CLogS | -5.253 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 304.04 |
| Relative PSA | 0.27783 |
| PolarSurfaceArea | 102.37 |
| Druglikeness | 3.6056 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.64286 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon |
Click to Load Molecule:
1 - 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]acetamide | 2 - 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]acetamide
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