3,6-diamino-2-(4-nitrobenzoyl)-4-phenylthieno[2,3-b]pyridin-7-ium-5-carbonitrile
Formula:C21H14N5O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3,6-diamino-2-(4-nitrobenzoyl)-4-phenylthieno[2,3-b]pyridin-7-ium-5-carbonitrile is a drug-like molecule.
| MolName | 3,6-diamino-2-(4-nitrobenzoyl)-4-phenylthieno[2,3-b]pyridin-7-ium-5-carbonitrile |
| MolecularFormula | C21H14N5O3S |
| Smiles | Nc(c1c2-c3ccccc3)c(C(c(cc3)ccc3[N+]([O-])=O)=O)sc1[nH+]c(N)c2C#N |
| InChI | InChI=1S/C21H13N5O3S/c22-10-14-15(11-4-2-1-3-5-11)16-17(23)19(30-21(16)25-20(14)24)18(27)12-6-8-13(9-7-12)26(28)29/h1-9H,23H2,(H2,24,25)/p+1 |
| InChIK | ALHAHKARGFYWQR-UHFFFAOYSA-O |
| TotalMolweight | 416.44 |
| Molweight | 416.44 |
| MonoisotopicMass | 416.081735 |
| CLogP | 2.117 |
| CLogS | -8.993 |
| H Acceptors | 8 |
| H Donors | 3 |
| TotalSurfaceArea | 291.28 |
| Relative PSA | 0.3705 |
| PolarSurfaceArea | 181.1 |
| Druglikeness | -8.101 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Amines | 1 |
| Aromatic Amines | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 3,6-diamino-2-(4-nitrobenzoyl)-4-phenylthieno[2,3-b]pyridin-7-ium-5-carbonitrile | 2 - 3,6-diamino-2-(4-nitrobenzoyl)-4-phenylthieno[2,3-b]pyridin-7-ium-5-carbonitrile
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