3-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one
Formula:C21H15N3O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one is a drug-like molecule.
| MolName | 3-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one |
| MolecularFormula | C21H15N3O3S |
| Smiles | O=C(c1c(N=C2)scc1-c1ccccc1)N2/N=C\c(cc1)cc2c1OCCO2 |
| InChI | InChI=1S/C21H15N3O3S/c25-21-19-16(15-4-2-1-3-5-15)12-28-20(19)22-13-24(21)23-11-14-6-7-17-18(10-14)27-9-8-26-17/h1-7,10-13H,8-9H2 |
| InChIK | NIXOOPDIWGSNEU-UHFFFAOYSA-N |
| TotalMolweight | 389.434 |
| Molweight | 389.434 |
| MonoisotopicMass | 389.083412 |
| CLogP | 4.084 |
| CLogS | -6.117 |
| H Acceptors | 6 |
| TotalSurfaceArea | 286.81 |
| Relative PSA | 0.27883 |
| PolarSurfaceArea | 91.73 |
| Druglikeness | -1.4556 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| 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 | 17 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| StereoCon |
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1 - 3-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one | 2 - 3-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one
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