2-nitro-4-[(Z)-[[2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetyl]hydrazinylidene]methyl]phenolate
Formula:C21H14N5O5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-nitro-4-[(Z)-[[2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetyl]hydrazinylidene]methyl]phenolate is a drug-like molecule.
| MolName | 2-nitro-4-[(Z)-[[2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetyl]hydrazinylidene]methyl]phenolate |
| MolecularFormula | C21H14N5O5S |
| Smiles | [O-]c(ccc(/C=N\NC(CN(C=Nc1c2c(-c3ccccc3)cs1)C2=O)=O)c1)c1[N+]([O-])=O |
| InChI | InChI=1S/C21H15N5O5S/c27-17-7-6-13(8-16(17)26(30)31)9-23-24-18(28)10-25-12-22-20-19(21(25)29)15(11-32-20)14-4-2-1-3-5-14/h1-9,11-12,27H,10H2,(H,24,28)/p-1 |
| InChIK | NWEAKAYKAHKASJ-UHFFFAOYSA-M |
| TotalMolweight | 448.438 |
| Molweight | 448.438 |
| MonoisotopicMass | 448.071565 |
| CLogP | 0.7887 |
| CLogS | -6.009 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 326.96 |
| Relative PSA | 0.39506 |
| PolarSurfaceArea | 171.25 |
| Druglikeness | 3.0274 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.5625 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-nitro-4-[(Z)-[[2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetyl]hydrazinylidene]methyl]phenolate | 2 - 2-nitro-4-[(Z)-[[2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetyl]hydrazinylidene]methyl]phenolate
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