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

C23H20ClN3O6S — CID 168644351

IUPACdimethyl 6-amino-1-(3-chloro-2-methylsulfonylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(Cl)c2S(C)(=O)=O)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C23H20ClN3O6S/c1-32-22(28)18-17(13-8-5-4-6-9-13)14(12-25)21(26)27(19(18)23(29)33-2)16-11-7-10-15(24)20(16)34(3,30)31/h4-11,17H,26H2,1-3H3
InChIKeyHEWFGVYQNVZYRZ-UHFFFAOYSA-N
MW501.95 g/mol
LogP2.64
Rot. Bonds5

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

dimethyl 6-amino-1-(3-chloro-2-methylsulfonylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168644351) has the molecular formula C23H20ClN3O6S and a molecular weight of 501.95 g/mol. Its IUPAC name is dimethyl 6-amino-1-(3-chloro-2-methylsulfonylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-1-(3-chloro-2-methylsulfonylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168644351
Molecular FormulaC23H20ClN3O6S
Molecular Weight501.95 g/mol
Exact Mass501.08
IUPAC Namedimethyl 6-amino-1-(3-chloro-2-methylsulfonylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(Cl)c2S(C)(=O)=O)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C23H20ClN3O6S/c1-32-22(28)18-17(13-8-5-4-6-9-13)14(12-25)21(26)27(19(18)23(29)33-2)16-11-7-10-15(24)20(16)34(3,30)31/h4-11,17H,26H2,1-3H3
InChIKeyHEWFGVYQNVZYRZ-UHFFFAOYSA-N
XLogP2.64
TPSA139.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.95
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

dimethyl 6-amino-5-cyano-1-(2-ethylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643443
dimethyl 6-amino-1-(4-bromo-2-chlorophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600916
dimethyl 6-amino-1-(2-chloro-4-methylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600929
dimethyl 6-amino-5-cyano-1-(4-methylsulfonylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600898
3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-4,5-dichlorobenzoic acid
CID 168642547
3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-4-chlorobenzoic acid
CID 168645645
dimethyl 6-amino-5-cyano-1-(2,3-dichloro-4-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641576
dimethyl 6-amino-1-(4-chloro-2-methoxycarbonylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645484
dimethyl 6-amino-1-[3-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642914
dimethyl 6-amino-1-(4-chloro-5-fluoro-2-hydroxyphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644281
dimethyl 6-amino-5-cyano-1-(3,4-dichlorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600937
dimethyl 6-amino-1-(5-chloro-4-cyano-2-iodophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644904

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-1-(3-chloro-2-methylsulfonylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-1-(3-chloro-2-methylsulfonylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168644351) is dimethyl 6-amino-1-(3-chloro-2-methylsulfonylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-1-(3-chloro-2-methylsulfonylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-1-(3-chloro-2-methylsulfonylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cccc(Cl)c2S(C)(=O)=O)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-1-(3-chloro-2-methylsulfonylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is HEWFGVYQNVZYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O6S/c1-32-22(28)18-17(13-8-5-4-6-9-13)14(12-25)21(26)27(19(18)23(29)33-2)16-11-7-10-15(24)20(16)34(3,30)31/h4-11,17H,26H2,1-3H3.
What are the key properties of dimethyl 6-amino-1-(3-chloro-2-methylsulfonylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-1-(3-chloro-2-methylsulfonylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 501.95 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-1-(3-chloro-2-methylsulfonylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168644351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).