About 2-[(5-carbamoyl-4-ethyl-6-hydroxy-1-methyl-2-oxo-3-pyridinyl)diazenyl]-5-(trioxidanylsulfanyl)benzoic acid
2-[(5-carbamoyl-4-ethyl-6-hydroxy-1-methyl-2-oxo-3-pyridinyl)diazenyl]-5-(trioxidanylsulfanyl)benzoic acid (PubChem CID 135612206) has the molecular formula C16H16N4O8S
and a molecular weight of 424.39 g/mol. Its IUPAC name is 2-[(5-carbamoyl-4-ethyl-6-hydroxy-1-methyl-2-oxo-3-pyridinyl)diazenyl]-5-(trioxidanylsulfanyl)benzoic acid.
Molecular Properties
| Compound Name | 2-[(5-carbamoyl-4-ethyl-6-hydroxy-1-methyl-2-oxo-3-pyridinyl)diazenyl]-5-(trioxidanylsulfanyl)benzoic acid |
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| PubChem CID | 135612206 |
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| Molecular Formula | C16H16N4O8S |
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| Molecular Weight | 424.39 g/mol |
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| Exact Mass | 424.07 |
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| IUPAC Name | 2-[(5-carbamoyl-4-ethyl-6-hydroxy-1-methyl-2-oxo-3-pyridinyl)diazenyl]-5-(trioxidanylsulfanyl)benzoic acid |
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| SMILES | CCc1c(C(N)=O)c(O)n(C)c(=O)c1/N=N/c1ccc(SOOO)cc1C(=O)O |
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| InChI | InChI=1S/C16H16N4O8S/c1-3-8-11(13(17)21)14(22)20(2)15(23)12(8)19-18-10-5-4-7(29-28-27-26)6-9(10)16(24)25/h4-6,22,26H,3H2,1-2H3,(H2,17,21)(H,24,25)/b19-18+ |
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| InChIKey | UCRVVOPDGOVGJA-VHEBQXMUSA-N |
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| XLogP | 2.29 |
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| TPSA | 186.03 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 424.39 |
| LogP ≤ 5 | 2.29 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[(5-carbamoyl-4-ethyl-6-hydroxy-1-methyl-2-oxo-3-pyridinyl)diazenyl]-5-(trioxidanylsulfanyl)benzoic acid?
The IUPAC name of 2-[(5-carbamoyl-4-ethyl-6-hydroxy-1-methyl-2-oxo-3-pyridinyl)diazenyl]-5-(trioxidanylsulfanyl)benzoic acid (CID 135612206) is 2-[(5-carbamoyl-4-ethyl-6-hydroxy-1-methyl-2-oxo-3-pyridinyl)diazenyl]-5-(trioxidanylsulfanyl)benzoic acid.
What is the SMILES notation for 2-[(5-carbamoyl-4-ethyl-6-hydroxy-1-methyl-2-oxo-3-pyridinyl)diazenyl]-5-(trioxidanylsulfanyl)benzoic acid?
The canonical SMILES for 2-[(5-carbamoyl-4-ethyl-6-hydroxy-1-methyl-2-oxo-3-pyridinyl)diazenyl]-5-(trioxidanylsulfanyl)benzoic acid is CCc1c(C(N)=O)c(O)n(C)c(=O)c1/N=N/c1ccc(SOOO)cc1C(=O)O.
What is the InChIKey of 2-[(5-carbamoyl-4-ethyl-6-hydroxy-1-methyl-2-oxo-3-pyridinyl)diazenyl]-5-(trioxidanylsulfanyl)benzoic acid?
The InChIKey is UCRVVOPDGOVGJA-VHEBQXMUSA-N. The full InChI is InChI=1S/C16H16N4O8S/c1-3-8-11(13(17)21)14(22)20(2)15(23)12(8)19-18-10-5-4-7(29-28-27-26)6-9(10)16(24)25/h4-6,22,26H,3H2,1-2H3,(H2,17,21)(H,24,25)/b19-18+.
What are the key properties of 2-[(5-carbamoyl-4-ethyl-6-hydroxy-1-methyl-2-oxo-3-pyridinyl)diazenyl]-5-(trioxidanylsulfanyl)benzoic acid?
2-[(5-carbamoyl-4-ethyl-6-hydroxy-1-methyl-2-oxo-3-pyridinyl)diazenyl]-5-(trioxidanylsulfanyl)benzoic acid has a molecular weight of 424.39 g/mol, XLogP of 2.29, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-carbamoyl-4-ethyl-6-hydroxy-1-methyl-2-oxo-3-pyridinyl)diazenyl]-5-(trioxidanylsulfanyl)benzoic acid is sourced from PubChem (CID 135612206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).