dimethyl 6-amino-5-cyano-1-(4-methyl-3-sulfamoylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate

C23H22N4O6S — CID 168645721

IUPACdimethyl 6-amino-5-cyano-1-(4-methyl-3-sulfamoylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(C)c(S(N)(=O)=O)c2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C23H22N4O6S/c1-13-9-10-15(11-17(13)34(26,30)31)27-20(23(29)33-3)19(22(28)32-2)18(16(12-24)21(27)25)14-7-5-4-6-8-14/h4-11,18H,25H2,1-3H3,(H2,26,30,31)
InChIKeyUHRRPVHJFQGRNZ-UHFFFAOYSA-N
MW482.52 g/mol
LogP1.54
Rot. Bonds5

About dimethyl 6-amino-5-cyano-1-(4-methyl-3-sulfamoylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate

dimethyl 6-amino-5-cyano-1-(4-methyl-3-sulfamoylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168645721) has the molecular formula C23H22N4O6S and a molecular weight of 482.52 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-1-(4-methyl-3-sulfamoylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-1-(4-methyl-3-sulfamoylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168645721
Molecular FormulaC23H22N4O6S
Molecular Weight482.52 g/mol
Exact Mass482.13
IUPAC Namedimethyl 6-amino-5-cyano-1-(4-methyl-3-sulfamoylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(C)c(S(N)(=O)=O)c2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C23H22N4O6S/c1-13-9-10-15(11-17(13)34(26,30)31)27-20(23(29)33-3)19(22(28)32-2)18(16(12-24)21(27)25)14-7-5-4-6-8-14/h4-11,18H,25H2,1-3H3,(H2,26,30,31)
InChIKeyUHRRPVHJFQGRNZ-UHFFFAOYSA-N
XLogP1.54
TPSA165.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

dimethyl 6-amino-5-cyano-1-(3-cyano-4-methylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641109
dimethyl 6-amino-1-(3-chloro-4-methylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641270
dimethyl 6-amino-5-cyano-1-(3-hydroxy-4-methoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645708
dimethyl 6-amino-5-cyano-1-(4-methylsulfonylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600898
dimethyl 6-amino-5-cyano-1-(3,4-dichlorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600937
dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(4-phenylphenyl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168641655
dimethyl 6-amino-1-(4-chloro-3-methoxycarbonylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641260
dimethyl 1-(4-acetamidophenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641372
dimethyl 6-amino-5-cyano-1-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643352
dimethyl 6-amino-5-cyano-1-(3-fluoro-4-methoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645690
dimethyl 6-amino-5-cyano-1-(3,5-dibromo-4-hydroxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641590
dimethyl 6-amino-1-(3-bromophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600942

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-1-(4-methyl-3-sulfamoylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-1-(4-methyl-3-sulfamoylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168645721) is dimethyl 6-amino-5-cyano-1-(4-methyl-3-sulfamoylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-1-(4-methyl-3-sulfamoylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-1-(4-methyl-3-sulfamoylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(C)c(S(N)(=O)=O)c2)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-5-cyano-1-(4-methyl-3-sulfamoylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is UHRRPVHJFQGRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O6S/c1-13-9-10-15(11-17(13)34(26,30)31)27-20(23(29)33-3)19(22(28)32-2)18(16(12-24)21(27)25)14-7-5-4-6-8-14/h4-11,18H,25H2,1-3H3,(H2,26,30,31).
What are the key properties of dimethyl 6-amino-5-cyano-1-(4-methyl-3-sulfamoylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-5-cyano-1-(4-methyl-3-sulfamoylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 482.52 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-5-cyano-1-(4-methyl-3-sulfamoylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168645721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).