About 2-[[4-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-methylphenyl)acetamide
2-[[4-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-methylphenyl)acetamide (PubChem CID 4643728) has the molecular formula C22H20BrN3O4S
and a molecular weight of 502.39 g/mol. Its IUPAC name is 2-[[4-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-methylphenyl)acetamide.
Molecular Properties
| Compound Name | 2-[[4-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-methylphenyl)acetamide |
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| PubChem CID | 4643728 |
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| Molecular Formula | C22H20BrN3O4S |
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| Molecular Weight | 502.39 g/mol |
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| Exact Mass | 501.04 |
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| IUPAC Name | 2-[[4-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-methylphenyl)acetamide |
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| SMILES | COc1cc(C2CC(=O)NC(SCC(=O)Nc3ccccc3C)=C2C#N)cc(Br)c1O |
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| InChI | InChI=1S/C22H20BrN3O4S/c1-12-5-3-4-6-17(12)25-20(28)11-31-22-15(10-24)14(9-19(27)26-22)13-7-16(23)21(29)18(8-13)30-2/h3-8,14,29H,9,11H2,1-2H3,(H,25,28)(H,26,27) |
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| InChIKey | DPSURRFXMDWTCG-UHFFFAOYSA-N |
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| XLogP | 4.18 |
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| TPSA | 111.45 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 502.39 |
| LogP ≤ 5 | 4.18 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 2-[[4-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[[4-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-methylphenyl)acetamide (CID 4643728) is 2-[[4-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[[4-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[[4-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-methylphenyl)acetamide is COc1cc(C2CC(=O)NC(SCC(=O)Nc3ccccc3C)=C2C#N)cc(Br)c1O.
What is the InChIKey of 2-[[4-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
The InChIKey is DPSURRFXMDWTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN3O4S/c1-12-5-3-4-6-17(12)25-20(28)11-31-22-15(10-24)14(9-19(27)26-22)13-7-16(23)21(29)18(8-13)30-2/h3-8,14,29H,9,11H2,1-2H3,(H,25,28)(H,26,27).
What are the key properties of 2-[[4-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
2-[[4-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-methylphenyl)acetamide has a molecular weight of 502.39 g/mol, XLogP of 4.18, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 4643728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).