5-(4-cyano-2-methylsulfanylphenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid

C23H18Cl2N2O3S — CID 163388062

IUPAC5-(4-cyano-2-methylsulfanylphenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid
SMILESCCn1c(C)c(-c2ccc(C#N)cc2SC)c(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H18Cl2N2O3S/c1-4-27-12(2)19(15-7-5-13(11-26)9-18(15)31-3)22(28)20(23(29)30)21(27)14-6-8-16(24)17(25)10-14/h5-10H,4H2,1-3H3,(H,29,30)
InChIKeyKYHPNGORFQXTRW-UHFFFAOYSA-N
MW473.38 g/mol
LogP6.11
Rot. Bonds5

About 5-(4-cyano-2-methylsulfanylphenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid

5-(4-cyano-2-methylsulfanylphenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid (PubChem CID 163388062) has the molecular formula C23H18Cl2N2O3S and a molecular weight of 473.38 g/mol. Its IUPAC name is 5-(4-cyano-2-methylsulfanylphenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-cyano-2-methylsulfanylphenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid
PubChem CID163388062
Molecular FormulaC23H18Cl2N2O3S
Molecular Weight473.38 g/mol
Exact Mass472.04
IUPAC Name5-(4-cyano-2-methylsulfanylphenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid
SMILESCCn1c(C)c(-c2ccc(C#N)cc2SC)c(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H18Cl2N2O3S/c1-4-27-12(2)19(15-7-5-13(11-26)9-18(15)31-3)22(28)20(23(29)30)21(27)14-6-8-16(24)17(25)10-14/h5-10H,4H2,1-3H3,(H,29,30)
InChIKeyKYHPNGORFQXTRW-UHFFFAOYSA-N
XLogP6.11
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.38
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-cyano-2-methylsulfanylphenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid?
The IUPAC name of 5-(4-cyano-2-methylsulfanylphenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid (CID 163388062) is 5-(4-cyano-2-methylsulfanylphenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 5-(4-cyano-2-methylsulfanylphenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid?
The canonical SMILES for 5-(4-cyano-2-methylsulfanylphenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid is CCn1c(C)c(-c2ccc(C#N)cc2SC)c(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 5-(4-cyano-2-methylsulfanylphenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid?
The InChIKey is KYHPNGORFQXTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2N2O3S/c1-4-27-12(2)19(15-7-5-13(11-26)9-18(15)31-3)22(28)20(23(29)30)21(27)14-6-8-16(24)17(25)10-14/h5-10H,4H2,1-3H3,(H,29,30).
What are the key properties of 5-(4-cyano-2-methylsulfanylphenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid?
5-(4-cyano-2-methylsulfanylphenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid has a molecular weight of 473.38 g/mol, XLogP of 6.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyano-2-methylsulfanylphenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 163388062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).