2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(Z)-(3-phenoxyphenyl)methylideneamino]acetamide
Formula:C31H26N4O3S2
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)-(3-phenoxyphenyl)methylideneamino]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)-(3-phenoxyphenyl)methylideneamino]acetamide |
| MolecularFormula | C31H26N4O3S2 |
| Smiles | O=C(CSC(N1c2ccccc2)=Nc(sc2c3CCCC2)c3C1=O)N/N=C\c1cc(Oc2ccccc2)ccc1 |
| InChI | InChI=1S/C31H26N4O3S2/c36-27(34-32-19-21-10-9-15-24(18-21)38-23-13-5-2-6-14-23)20-39-31-33-29-28(25-16-7-8-17-26(25)40-29)30(37)35(31)22-11-3-1-4-12-22/h1-6,9-15,18-19H,7-8,16-17,20H2,(H,34,36) |
| InChIK | SMWBBMUYAAFKAN-UHFFFAOYSA-N |
| TotalMolweight | 566.704 |
| Molweight | 566.704 |
| MonoisotopicMass | 566.144631 |
| CLogP | 6.8191 |
| CLogS | -9.674 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 422.76 |
| Relative PSA | 0.26483 |
| PolarSurfaceArea | 136.9 |
| Druglikeness | 2.4075 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.525 |
| Fragments | 1 |
| Non HAtoms | 40 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 8 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 7 |
| 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)-(3-phenoxyphenyl)methylideneamino]acetamide | 2 - 2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(Z)-(3-phenoxyphenyl)methylideneamino]acetamide
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