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

C28H24Cl2N2O5S — CID 10721787

IUPACprop-2-enyl 1-benzyl-4-(2,6-dichlorophenyl)-2-oxo-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate
SMILESC=CCOC(=O)C1C(=O)N(Cc2ccccc2)C(c2ccc(S(N)(=O)=O)cc2)=CC1c1c(Cl)cccc1Cl
InChIInChI=1S/C28H24Cl2N2O5S/c1-2-15-37-28(34)26-21(25-22(29)9-6-10-23(25)30)16-24(19-11-13-20(14-12-19)38(31,35)36)32(27(26)33)17-18-7-4-3-5-8-18/h2-14,16,21,26H,1,15,17H2,(H2,31,35,36)
InChIKeyGRNLRUNEHMXTFW-UHFFFAOYSA-N
MW571.48 g/mol
LogP5.15
Rot. Bonds8

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

prop-2-enyl 1-benzyl-4-(2,6-dichlorophenyl)-2-oxo-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate (PubChem CID 10721787) has the molecular formula C28H24Cl2N2O5S and a molecular weight of 571.48 g/mol. Its IUPAC name is prop-2-enyl 1-benzyl-4-(2,6-dichlorophenyl)-2-oxo-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 1-benzyl-4-(2,6-dichlorophenyl)-2-oxo-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate
PubChem CID10721787
Molecular FormulaC28H24Cl2N2O5S
Molecular Weight571.48 g/mol
Exact Mass570.08
IUPAC Nameprop-2-enyl 1-benzyl-4-(2,6-dichlorophenyl)-2-oxo-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate
SMILESC=CCOC(=O)C1C(=O)N(Cc2ccccc2)C(c2ccc(S(N)(=O)=O)cc2)=CC1c1c(Cl)cccc1Cl
InChIInChI=1S/C28H24Cl2N2O5S/c1-2-15-37-28(34)26-21(25-22(29)9-6-10-23(25)30)16-24(19-11-13-20(14-12-19)38(31,35)36)32(27(26)33)17-18-7-4-3-5-8-18/h2-14,16,21,26H,1,15,17H2,(H2,31,35,36)
InChIKeyGRNLRUNEHMXTFW-UHFFFAOYSA-N
XLogP5.15
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.48
LogP ≤ 55.15
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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Related Compounds

Methyl 1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-oxo-4-phenyl-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate
CID 10769704
Prop-2-enyl 2-oxo-4-phenyl-1-(2-phenylethyl)-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate
CID 10625698
Methyl 1-benzyl-2-oxo-4-phenyl-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate
CID 10672242
Methyl 2-oxo-4-phenyl-1-(2-phenylethyl)-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate
CID 10719863
Prop-2-enyl 1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-oxo-4-phenyl-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate
CID 10817574
Prop-2-enyl 1-benzyl-6-(4-carbamoylphenyl)-4-(2,6-dichlorophenyl)-2-oxo-3,4-dihydropyridine-3-carboxylate
CID 10506495
Prop-2-enyl 1-benzyl-4-(4-cyanophenyl)-2-oxo-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate
CID 10554144
Prop-2-enyl 1-benzyl-2-oxo-4-phenyl-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate
CID 10744043
Prop-2-enyl 1-(2-methoxyethyl)-2-oxo-4-phenyl-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate
CID 10790542
Prop-2-enyl 2-oxo-4-phenyl-1-prop-2-enyl-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate
CID 10837344
ethyl 2-[(2S,3R)-3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-2,3-dihydropyrrol-2-yl]prop-2-enoate
CID 53231030
ethyl 2-[(2S,3R)-5-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydropyrrol-2-yl]prop-2-enoate
CID 53231121

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 1-benzyl-4-(2,6-dichlorophenyl)-2-oxo-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate?
The IUPAC name of prop-2-enyl 1-benzyl-4-(2,6-dichlorophenyl)-2-oxo-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate (CID 10721787) is prop-2-enyl 1-benzyl-4-(2,6-dichlorophenyl)-2-oxo-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for prop-2-enyl 1-benzyl-4-(2,6-dichlorophenyl)-2-oxo-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate?
The canonical SMILES for prop-2-enyl 1-benzyl-4-(2,6-dichlorophenyl)-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)=CC1c1c(Cl)cccc1Cl.
What is the InChIKey of prop-2-enyl 1-benzyl-4-(2,6-dichlorophenyl)-2-oxo-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate?
The InChIKey is GRNLRUNEHMXTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl2N2O5S/c1-2-15-37-28(34)26-21(25-22(29)9-6-10-23(25)30)16-24(19-11-13-20(14-12-19)38(31,35)36)32(27(26)33)17-18-7-4-3-5-8-18/h2-14,16,21,26H,1,15,17H2,(H2,31,35,36).
What are the key properties of prop-2-enyl 1-benzyl-4-(2,6-dichlorophenyl)-2-oxo-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate?
prop-2-enyl 1-benzyl-4-(2,6-dichlorophenyl)-2-oxo-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate has a molecular weight of 571.48 g/mol, XLogP of 5.15, 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-4-(2,6-dichlorophenyl)-2-oxo-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 10721787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).