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

C29H28N2O5S — CID 10625698

IUPACprop-2-enyl 2-oxo-4-phenyl-1-(2-phenylethyl)-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate
SMILESC=CCOC(=O)C1C(=O)N(CCc2ccccc2)C(c2ccc(S(N)(=O)=O)cc2)=CC1c1ccccc1
InChIInChI=1S/C29H28N2O5S/c1-2-19-36-29(33)27-25(22-11-7-4-8-12-22)20-26(23-13-15-24(16-14-23)37(30,34)35)31(28(27)32)18-17-21-9-5-3-6-10-21/h2-16,20,25,27H,1,17-19H2,(H2,30,34,35)
InChIKeyFLILAYXBNSAYQE-UHFFFAOYSA-N
MW516.62 g/mol
LogP3.89
Rot. Bonds9

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

prop-2-enyl 2-oxo-4-phenyl-1-(2-phenylethyl)-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate (PubChem CID 10625698) has the molecular formula C29H28N2O5S and a molecular weight of 516.62 g/mol. Its IUPAC name is prop-2-enyl 2-oxo-4-phenyl-1-(2-phenylethyl)-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 2-oxo-4-phenyl-1-(2-phenylethyl)-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate
PubChem CID10625698
Molecular FormulaC29H28N2O5S
Molecular Weight516.62 g/mol
Exact Mass516.17
IUPAC Nameprop-2-enyl 2-oxo-4-phenyl-1-(2-phenylethyl)-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate
SMILESC=CCOC(=O)C1C(=O)N(CCc2ccccc2)C(c2ccc(S(N)(=O)=O)cc2)=CC1c1ccccc1
InChIInChI=1S/C29H28N2O5S/c1-2-19-36-29(33)27-25(22-11-7-4-8-12-22)20-26(23-13-15-24(16-14-23)37(30,34)35)31(28(27)32)18-17-21-9-5-3-6-10-21/h2-16,20,25,27H,1,17-19H2,(H2,30,34,35)
InChIKeyFLILAYXBNSAYQE-UHFFFAOYSA-N
XLogP3.89
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.62
LogP ≤ 53.89
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 2-oxo-4-phenyl-1-(2-phenylethyl)-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate?
The IUPAC name of prop-2-enyl 2-oxo-4-phenyl-1-(2-phenylethyl)-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate (CID 10625698) is prop-2-enyl 2-oxo-4-phenyl-1-(2-phenylethyl)-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for prop-2-enyl 2-oxo-4-phenyl-1-(2-phenylethyl)-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate?
The canonical SMILES for prop-2-enyl 2-oxo-4-phenyl-1-(2-phenylethyl)-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate is C=CCOC(=O)C1C(=O)N(CCc2ccccc2)C(c2ccc(S(N)(=O)=O)cc2)=CC1c1ccccc1.
What is the InChIKey of prop-2-enyl 2-oxo-4-phenyl-1-(2-phenylethyl)-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate?
The InChIKey is FLILAYXBNSAYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O5S/c1-2-19-36-29(33)27-25(22-11-7-4-8-12-22)20-26(23-13-15-24(16-14-23)37(30,34)35)31(28(27)32)18-17-21-9-5-3-6-10-21/h2-16,20,25,27H,1,17-19H2,(H2,30,34,35).
What are the key properties of prop-2-enyl 2-oxo-4-phenyl-1-(2-phenylethyl)-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate?
prop-2-enyl 2-oxo-4-phenyl-1-(2-phenylethyl)-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate has a molecular weight of 516.62 g/mol, XLogP of 3.89, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-oxo-4-phenyl-1-(2-phenylethyl)-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 10625698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).