About prop-2-enyl 1-benzyl-4-(4-cyanophenyl)-2-oxo-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate
prop-2-enyl 1-benzyl-4-(4-cyanophenyl)-2-oxo-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate (PubChem CID 10554144) has the molecular formula C29H25N3O5S
and a molecular weight of 527.60 g/mol. Its IUPAC name is prop-2-enyl 1-benzyl-4-(4-cyanophenyl)-2-oxo-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate.
Molecular Properties
| Compound Name | prop-2-enyl 1-benzyl-4-(4-cyanophenyl)-2-oxo-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate |
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| PubChem CID | 10554144 |
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| Molecular Formula | C29H25N3O5S |
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| Molecular Weight | 527.60 g/mol |
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| Exact Mass | 527.15 |
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| IUPAC Name | prop-2-enyl 1-benzyl-4-(4-cyanophenyl)-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)=CC1c1ccc(C#N)cc1 |
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| InChI | InChI=1S/C29H25N3O5S/c1-2-16-37-29(34)27-25(22-10-8-20(18-30)9-11-22)17-26(23-12-14-24(15-13-23)38(31,35)36)32(28(27)33)19-21-6-4-3-5-7-21/h2-15,17,25,27H,1,16,19H2,(H2,31,35,36) |
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| InChIKey | NGASNNAEFBOLIW-UHFFFAOYSA-N |
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| XLogP | 3.72 |
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| TPSA | 130.56 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 527.60 |
| LogP ≤ 5 | 3.72 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of prop-2-enyl 1-benzyl-4-(4-cyanophenyl)-2-oxo-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate?
The IUPAC name of prop-2-enyl 1-benzyl-4-(4-cyanophenyl)-2-oxo-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate (CID 10554144) is prop-2-enyl 1-benzyl-4-(4-cyanophenyl)-2-oxo-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for prop-2-enyl 1-benzyl-4-(4-cyanophenyl)-2-oxo-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate?
The canonical SMILES for prop-2-enyl 1-benzyl-4-(4-cyanophenyl)-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)=CC1c1ccc(C#N)cc1.
What is the InChIKey of prop-2-enyl 1-benzyl-4-(4-cyanophenyl)-2-oxo-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate?
The InChIKey is NGASNNAEFBOLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O5S/c1-2-16-37-29(34)27-25(22-10-8-20(18-30)9-11-22)17-26(23-12-14-24(15-13-23)38(31,35)36)32(28(27)33)19-21-6-4-3-5-7-21/h2-15,17,25,27H,1,16,19H2,(H2,31,35,36).
What are the key properties of prop-2-enyl 1-benzyl-4-(4-cyanophenyl)-2-oxo-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate?
prop-2-enyl 1-benzyl-4-(4-cyanophenyl)-2-oxo-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate has a molecular weight of 527.60 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 1-benzyl-4-(4-cyanophenyl)-2-oxo-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 10554144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).