4,6-dimethyl-2-oxo-1-(2-phenylsulfanylethyl)pyridine-3-carboxylic acid

C16H17NO3S — CID 79228040

IUPAC4,6-dimethyl-2-oxo-1-(2-phenylsulfanylethyl)pyridine-3-carboxylic acid
SMILESCc1cc(C)n(CCSc2ccccc2)c(=O)c1C(=O)O
InChIInChI=1S/C16H17NO3S/c1-11-10-12(2)17(15(18)14(11)16(19)20)8-9-21-13-6-4-3-5-7-13/h3-7,10H,8-9H2,1-2H3,(H,19,20)
InChIKeyARNMKGSBWCDXBV-UHFFFAOYSA-N
MW303.38 g/mol
LogP2.96
Rot. Bonds5

About 4,6-dimethyl-2-oxo-1-(2-phenylsulfanylethyl)pyridine-3-carboxylic acid

4,6-dimethyl-2-oxo-1-(2-phenylsulfanylethyl)pyridine-3-carboxylic acid (PubChem CID 79228040) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is 4,6-dimethyl-2-oxo-1-(2-phenylsulfanylethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4,6-dimethyl-2-oxo-1-(2-phenylsulfanylethyl)pyridine-3-carboxylic acid
PubChem CID79228040
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name4,6-dimethyl-2-oxo-1-(2-phenylsulfanylethyl)pyridine-3-carboxylic acid
SMILESCc1cc(C)n(CCSc2ccccc2)c(=O)c1C(=O)O
InChIInChI=1S/C16H17NO3S/c1-11-10-12(2)17(15(18)14(11)16(19)20)8-9-21-13-6-4-3-5-7-13/h3-7,10H,8-9H2,1-2H3,(H,19,20)
InChIKeyARNMKGSBWCDXBV-UHFFFAOYSA-N
XLogP2.96
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-2-oxo-1-(2-phenylsulfanylethyl)pyridine-3-carboxylic acid?
The IUPAC name of 4,6-dimethyl-2-oxo-1-(2-phenylsulfanylethyl)pyridine-3-carboxylic acid (CID 79228040) is 4,6-dimethyl-2-oxo-1-(2-phenylsulfanylethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 4,6-dimethyl-2-oxo-1-(2-phenylsulfanylethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 4,6-dimethyl-2-oxo-1-(2-phenylsulfanylethyl)pyridine-3-carboxylic acid is Cc1cc(C)n(CCSc2ccccc2)c(=O)c1C(=O)O.
What is the InChIKey of 4,6-dimethyl-2-oxo-1-(2-phenylsulfanylethyl)pyridine-3-carboxylic acid?
The InChIKey is ARNMKGSBWCDXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-11-10-12(2)17(15(18)14(11)16(19)20)8-9-21-13-6-4-3-5-7-13/h3-7,10H,8-9H2,1-2H3,(H,19,20).
What are the key properties of 4,6-dimethyl-2-oxo-1-(2-phenylsulfanylethyl)pyridine-3-carboxylic acid?
4,6-dimethyl-2-oxo-1-(2-phenylsulfanylethyl)pyridine-3-carboxylic acid has a molecular weight of 303.38 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2-oxo-1-(2-phenylsulfanylethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 79228040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).