6-(2-nitrophenyl)sulfanyl-3-[(Z)-pyridin-2-ylmethylideneamino]thieno[2,3-d]pyrimidin-4-one
Formula:C18H11N5O3S2
Mutagenic:low
Tumorigenic:none
Reproductive Effective:none
6-(2-nitrophenyl)sulfanyl-3-[(Z)-pyridin-2-ylmethylideneamino]thieno[2,3-d]pyrimidin-4-one is a drug-like molecule.
| MolName | 6-(2-nitrophenyl)sulfanyl-3-[(Z)-pyridin-2-ylmethylideneamino]thieno[2,3-d]pyrimidin-4-one |
| MolecularFormula | C18H11N5O3S2 |
| Smiles | [O-][N+](c(cccc1)c1Sc1cc(C(N(C=N2)/N=C\c3ncccc3)=O)c2s1)=O |
| InChI | InChI=1S/C18H11N5O3S2/c24-18-13-9-16(27-15-7-2-1-6-14(15)23(25)26)28-17(13)20-11-22(18)21-10-12-5-3-4-8-19-12/h1-11H |
| InChIK | XOAUUADUOARLHR-UHFFFAOYSA-N |
| TotalMolweight | 409.449 |
| Molweight | 409.449 |
| MonoisotopicMass | 409.03033 |
| CLogP | 2.6033 |
| CLogS | -5.341 |
| H Acceptors | 8 |
| TotalSurfaceArea | 292.71 |
| Relative PSA | 0.40603 |
| PolarSurfaceArea | 157.28 |
| Druglikeness | 0.41395 |
| Mutagenic | low |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 6-(2-nitrophenyl)sulfanyl-3-[(Z)-pyridin-2-ylmethylideneamino]thieno[2,3-d]pyrimidin-4-one | 2 - 6-(2-nitrophenyl)sulfanyl-3-[(Z)-pyridin-2-ylmethylideneamino]thieno[2,3-d]pyrimidin-4-one
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