prop-2-enyl 1-benzyl-2-oxo-4-phenyl-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate

C28H26N2O5S — CID 10744043

IUPACprop-2-enyl 1-benzyl-2-oxo-4-phenyl-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate
SMILESC=CCOC(=O)C1C(=O)N(Cc2ccccc2)C(c2ccc(S(N)(=O)=O)cc2)=CC1c1ccccc1
InChIInChI=1S/C28H26N2O5S/c1-2-17-35-28(32)26-24(21-11-7-4-8-12-21)18-25(22-13-15-23(16-14-22)36(29,33)34)30(27(26)31)19-20-9-5-3-6-10-20/h2-16,18,24,26H,1,17,19H2,(H2,29,33,34)
InChIKeyLLRUAFQPQKEEPH-UHFFFAOYSA-N
MW502.59 g/mol
LogP3.85
Rot. Bonds8

About prop-2-enyl 1-benzyl-2-oxo-4-phenyl-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate

prop-2-enyl 1-benzyl-2-oxo-4-phenyl-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate (PubChem CID 10744043) has the molecular formula C28H26N2O5S and a molecular weight of 502.59 g/mol. Its IUPAC name is prop-2-enyl 1-benzyl-2-oxo-4-phenyl-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 1-benzyl-2-oxo-4-phenyl-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate
PubChem CID10744043
Molecular FormulaC28H26N2O5S
Molecular Weight502.59 g/mol
Exact Mass502.16
IUPAC Nameprop-2-enyl 1-benzyl-2-oxo-4-phenyl-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate
SMILESC=CCOC(=O)C1C(=O)N(Cc2ccccc2)C(c2ccc(S(N)(=O)=O)cc2)=CC1c1ccccc1
InChIInChI=1S/C28H26N2O5S/c1-2-17-35-28(32)26-24(21-11-7-4-8-12-21)18-25(22-13-15-23(16-14-22)36(29,33)34)30(27(26)31)19-20-9-5-3-6-10-20/h2-16,18,24,26H,1,17,19H2,(H2,29,33,34)
InChIKeyLLRUAFQPQKEEPH-UHFFFAOYSA-N
XLogP3.85
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.59
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-2-oxo-4-phenyl-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate?
The IUPAC name of prop-2-enyl 1-benzyl-2-oxo-4-phenyl-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate (CID 10744043) is prop-2-enyl 1-benzyl-2-oxo-4-phenyl-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for prop-2-enyl 1-benzyl-2-oxo-4-phenyl-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate?
The canonical SMILES for prop-2-enyl 1-benzyl-2-oxo-4-phenyl-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate is C=CCOC(=O)C1C(=O)N(Cc2ccccc2)C(c2ccc(S(N)(=O)=O)cc2)=CC1c1ccccc1.
What is the InChIKey of prop-2-enyl 1-benzyl-2-oxo-4-phenyl-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate?
The InChIKey is LLRUAFQPQKEEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O5S/c1-2-17-35-28(32)26-24(21-11-7-4-8-12-21)18-25(22-13-15-23(16-14-22)36(29,33)34)30(27(26)31)19-20-9-5-3-6-10-20/h2-16,18,24,26H,1,17,19H2,(H2,29,33,34).
What are the key properties of prop-2-enyl 1-benzyl-2-oxo-4-phenyl-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate?
prop-2-enyl 1-benzyl-2-oxo-4-phenyl-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate has a molecular weight of 502.59 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 1-benzyl-2-oxo-4-phenyl-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 10744043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).