2-amino-4-[3-(4-methylsulfanylphenyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid

C20H16N2O5S — CID 169405898

IUPAC2-amino-4-[3-(4-methylsulfanylphenyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESCSc1ccc(-c2cccc(-c3c(C(=O)O)c(N)[nH]c(=O)c3C(=O)O)c2)cc1
InChIInChI=1S/C20H16N2O5S/c1-28-13-7-5-10(6-8-13)11-3-2-4-12(9-11)14-15(19(24)25)17(21)22-18(23)16(14)20(26)27/h2-9H,1H3,(H,24,25)(H,26,27)(H3,21,22,23)
InChIKeyGNQLZXIRZQWYHW-UHFFFAOYSA-N
MW396.42 g/mol
LogP3.41
Rot. Bonds5

About 2-amino-4-[3-(4-methylsulfanylphenyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid

2-amino-4-[3-(4-methylsulfanylphenyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 169405898) has the molecular formula C20H16N2O5S and a molecular weight of 396.42 g/mol. Its IUPAC name is 2-amino-4-[3-(4-methylsulfanylphenyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-4-[3-(4-methylsulfanylphenyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
PubChem CID169405898
Molecular FormulaC20H16N2O5S
Molecular Weight396.42 g/mol
Exact Mass396.08
IUPAC Name2-amino-4-[3-(4-methylsulfanylphenyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESCSc1ccc(-c2cccc(-c3c(C(=O)O)c(N)[nH]c(=O)c3C(=O)O)c2)cc1
InChIInChI=1S/C20H16N2O5S/c1-28-13-7-5-10(6-8-13)11-3-2-4-12(9-11)14-15(19(24)25)17(21)22-18(23)16(14)20(26)27/h2-9H,1H3,(H,24,25)(H,26,27)(H3,21,22,23)
InChIKeyGNQLZXIRZQWYHW-UHFFFAOYSA-N
XLogP3.41
TPSA133.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-(4-methylsulfanylphenyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 2-amino-4-[3-(4-methylsulfanylphenyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (CID 169405898) is 2-amino-4-[3-(4-methylsulfanylphenyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-amino-4-[3-(4-methylsulfanylphenyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2-amino-4-[3-(4-methylsulfanylphenyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is CSc1ccc(-c2cccc(-c3c(C(=O)O)c(N)[nH]c(=O)c3C(=O)O)c2)cc1.
What is the InChIKey of 2-amino-4-[3-(4-methylsulfanylphenyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The InChIKey is GNQLZXIRZQWYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O5S/c1-28-13-7-5-10(6-8-13)11-3-2-4-12(9-11)14-15(19(24)25)17(21)22-18(23)16(14)20(26)27/h2-9H,1H3,(H,24,25)(H,26,27)(H3,21,22,23).
What are the key properties of 2-amino-4-[3-(4-methylsulfanylphenyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
2-amino-4-[3-(4-methylsulfanylphenyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 396.42 g/mol, XLogP of 3.41, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[3-(4-methylsulfanylphenyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 169405898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).