About prop-2-enyl 1-benzyl-4-(3-nitrophenyl)-2-oxo-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate
prop-2-enyl 1-benzyl-4-(3-nitrophenyl)-2-oxo-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate (PubChem CID 10745185) has the molecular formula C28H25N3O7S
and a molecular weight of 547.59 g/mol. Its IUPAC name is prop-2-enyl 1-benzyl-4-(3-nitrophenyl)-2-oxo-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate.
Molecular Properties
| Compound Name | prop-2-enyl 1-benzyl-4-(3-nitrophenyl)-2-oxo-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate |
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| PubChem CID | 10745185 |
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| Molecular Formula | C28H25N3O7S |
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| Molecular Weight | 547.59 g/mol |
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| Exact Mass | 547.14 |
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| IUPAC Name | prop-2-enyl 1-benzyl-4-(3-nitrophenyl)-2-oxo-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate |
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| SMILES | C=CCOC(=O)C1C(=O)N(Cc2ccccc2)C(c2ccc(S(N)(=O)=O)cc2)=CC1c1cccc([N+](=O)[O-])c1 |
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| InChI | InChI=1S/C28H25N3O7S/c1-2-15-38-28(33)26-24(21-9-6-10-22(16-21)31(34)35)17-25(20-11-13-23(14-12-20)39(29,36)37)30(27(26)32)18-19-7-4-3-5-8-19/h2-14,16-17,24,26H,1,15,18H2,(H2,29,36,37) |
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| InChIKey | QPXIKBSIIVZSAO-UHFFFAOYSA-N |
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| XLogP | 3.75 |
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| TPSA | 149.91 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 547.59 |
| LogP ≤ 5 | 3.75 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of prop-2-enyl 1-benzyl-4-(3-nitrophenyl)-2-oxo-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate?
The IUPAC name of prop-2-enyl 1-benzyl-4-(3-nitrophenyl)-2-oxo-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate (CID 10745185) is prop-2-enyl 1-benzyl-4-(3-nitrophenyl)-2-oxo-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for prop-2-enyl 1-benzyl-4-(3-nitrophenyl)-2-oxo-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate?
The canonical SMILES for prop-2-enyl 1-benzyl-4-(3-nitrophenyl)-2-oxo-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate is C=CCOC(=O)C1C(=O)N(Cc2ccccc2)C(c2ccc(S(N)(=O)=O)cc2)=CC1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of prop-2-enyl 1-benzyl-4-(3-nitrophenyl)-2-oxo-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate?
The InChIKey is QPXIKBSIIVZSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O7S/c1-2-15-38-28(33)26-24(21-9-6-10-22(16-21)31(34)35)17-25(20-11-13-23(14-12-20)39(29,36)37)30(27(26)32)18-19-7-4-3-5-8-19/h2-14,16-17,24,26H,1,15,18H2,(H2,29,36,37).
What are the key properties of prop-2-enyl 1-benzyl-4-(3-nitrophenyl)-2-oxo-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate?
prop-2-enyl 1-benzyl-4-(3-nitrophenyl)-2-oxo-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate has a molecular weight of 547.59 g/mol, XLogP of 3.75, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 1-benzyl-4-(3-nitrophenyl)-2-oxo-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 10745185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).