About N-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-3-[6-(1,2-dimethyl-1-oxo-1λ6-thiacycloprop-3-en-2-yl)quinolin-8-yl]benzamide
N-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-3-[6-(1,2-dimethyl-1-oxo-1λ6-thiacycloprop-3-en-2-yl)quinolin-8-yl]benzamide (PubChem CID 142806103) has the molecular formula C25H20Cl2N3O3S+
and a molecular weight of 513.43 g/mol. Its IUPAC name is N-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-3-[6-(1,2-dimethyl-1-oxo-1λ6-thiacycloprop-3-en-2-yl)quinolin-8-yl]benzamide.
Molecular Properties
| Compound Name | N-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-3-[6-(1,2-dimethyl-1-oxo-1λ6-thiacycloprop-3-en-2-yl)quinolin-8-yl]benzamide |
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| PubChem CID | 142806103 |
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| Molecular Formula | C25H20Cl2N3O3S+ |
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| Molecular Weight | 513.43 g/mol |
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| Exact Mass | 512.06 |
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| IUPAC Name | N-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-3-[6-(1,2-dimethyl-1-oxo-1λ6-thiacycloprop-3-en-2-yl)quinolin-8-yl]benzamide |
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| SMILES | CC1(c2cc(-c3cccc(C(=O)Nc4c(Cl)c[n+](O)cc4Cl)c3)c3ncccc3c2)C=S1(C)=O |
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| InChI | InChI=1S/C25H19Cl2N3O3S/c1-25(14-34(25,2)33)18-10-16-7-4-8-28-22(16)19(11-18)15-5-3-6-17(9-15)24(31)29-23-20(26)12-30(32)13-21(23)27/h3-14,32H,1-2H3/p+1 |
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| InChIKey | AXXMCUUKEMZJCH-UHFFFAOYSA-O |
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| XLogP | 4.93 |
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| TPSA | 83.17 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 513.43 |
| LogP ≤ 5 | 4.93 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-3-[6-(1,2-dimethyl-1-oxo-1λ6-thiacycloprop-3-en-2-yl)quinolin-8-yl]benzamide?
The IUPAC name of N-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-3-[6-(1,2-dimethyl-1-oxo-1λ6-thiacycloprop-3-en-2-yl)quinolin-8-yl]benzamide (CID 142806103) is N-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-3-[6-(1,2-dimethyl-1-oxo-1λ6-thiacycloprop-3-en-2-yl)quinolin-8-yl]benzamide.
What is the SMILES notation for N-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-3-[6-(1,2-dimethyl-1-oxo-1λ6-thiacycloprop-3-en-2-yl)quinolin-8-yl]benzamide?
The canonical SMILES for N-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-3-[6-(1,2-dimethyl-1-oxo-1λ6-thiacycloprop-3-en-2-yl)quinolin-8-yl]benzamide is CC1(c2cc(-c3cccc(C(=O)Nc4c(Cl)c[n+](O)cc4Cl)c3)c3ncccc3c2)C=S1(C)=O.
What is the InChIKey of N-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-3-[6-(1,2-dimethyl-1-oxo-1λ6-thiacycloprop-3-en-2-yl)quinolin-8-yl]benzamide?
The InChIKey is AXXMCUUKEMZJCH-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H19Cl2N3O3S/c1-25(14-34(25,2)33)18-10-16-7-4-8-28-22(16)19(11-18)15-5-3-6-17(9-15)24(31)29-23-20(26)12-30(32)13-21(23)27/h3-14,32H,1-2H3/p+1.
What are the key properties of N-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-3-[6-(1,2-dimethyl-1-oxo-1λ6-thiacycloprop-3-en-2-yl)quinolin-8-yl]benzamide?
N-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-3-[6-(1,2-dimethyl-1-oxo-1λ6-thiacycloprop-3-en-2-yl)quinolin-8-yl]benzamide has a molecular weight of 513.43 g/mol, XLogP of 4.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-3-[6-(1,2-dimethyl-1-oxo-1λ6-thiacycloprop-3-en-2-yl)quinolin-8-yl]benzamide is sourced from PubChem (CID 142806103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).