3-[(Z)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
Formula:C21H16N3O2ClS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
3-[(Z)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is not a drug-like molecule.
| MolName | 3-[(Z)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one |
| MolecularFormula | C21H16N3O2ClS |
| Smiles | O=C(c1c(N=C2)sc3c1CCCC3)N2/N=C\c1ccc(-c(cccc2)c2Cl)o1 |
| InChI | InChI=1S/C21H16ClN3O2S/c22-16-7-3-1-5-14(16)17-10-9-13(27-17)11-24-25-12-23-20-19(21(25)26)15-6-2-4-8-18(15)28-20/h1,3,5,7,9-12H,2,4,6,8H2 |
| InChIK | ZKUYOSLYTLOORW-UHFFFAOYSA-N |
| TotalMolweight | 409.896 |
| Molweight | 409.896 |
| MonoisotopicMass | 409.065174 |
| CLogP | 5.2299 |
| CLogS | -7.247 |
| H Acceptors | 5 |
| TotalSurfaceArea | 299.44 |
| Relative PSA | 0.2474 |
| PolarSurfaceArea | 86.41 |
| Druglikeness | 3.3921 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 4 |
| StereoCon |
Click to Load Molecule:
1 - 3-[(Z)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one | 2 - 3-[(Z)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
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