2-amino-6-oxo-4-(4-propylsulfanylphenyl)-1H-pyridine-3,5-dicarboxylic acid

C16H16N2O5S — CID 169405544

IUPAC2-amino-6-oxo-4-(4-propylsulfanylphenyl)-1H-pyridine-3,5-dicarboxylic acid
SMILESCCCSc1ccc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)cc1
InChIInChI=1S/C16H16N2O5S/c1-2-7-24-9-5-3-8(4-6-9)10-11(15(20)21)13(17)18-14(19)12(10)16(22)23/h3-6H,2,7H2,1H3,(H,20,21)(H,22,23)(H3,17,18,19)
InChIKeyBUIHHZVENDRNTO-UHFFFAOYSA-N
MW348.38 g/mol
LogP2.52
Rot. Bonds6

About 2-amino-6-oxo-4-(4-propylsulfanylphenyl)-1H-pyridine-3,5-dicarboxylic acid

2-amino-6-oxo-4-(4-propylsulfanylphenyl)-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 169405544) has the molecular formula C16H16N2O5S and a molecular weight of 348.38 g/mol. Its IUPAC name is 2-amino-6-oxo-4-(4-propylsulfanylphenyl)-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-6-oxo-4-(4-propylsulfanylphenyl)-1H-pyridine-3,5-dicarboxylic acid
PubChem CID169405544
Molecular FormulaC16H16N2O5S
Molecular Weight348.38 g/mol
Exact Mass348.08
IUPAC Name2-amino-6-oxo-4-(4-propylsulfanylphenyl)-1H-pyridine-3,5-dicarboxylic acid
SMILESCCCSc1ccc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)cc1
InChIInChI=1S/C16H16N2O5S/c1-2-7-24-9-5-3-8(4-6-9)10-11(15(20)21)13(17)18-14(19)12(10)16(22)23/h3-6H,2,7H2,1H3,(H,20,21)(H,22,23)(H3,17,18,19)
InChIKeyBUIHHZVENDRNTO-UHFFFAOYSA-N
XLogP2.52
TPSA133.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-oxo-4-(4-propylsulfanylphenyl)-1H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 2-amino-6-oxo-4-(4-propylsulfanylphenyl)-1H-pyridine-3,5-dicarboxylic acid (CID 169405544) is 2-amino-6-oxo-4-(4-propylsulfanylphenyl)-1H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-amino-6-oxo-4-(4-propylsulfanylphenyl)-1H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2-amino-6-oxo-4-(4-propylsulfanylphenyl)-1H-pyridine-3,5-dicarboxylic acid is CCCSc1ccc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)cc1.
What is the InChIKey of 2-amino-6-oxo-4-(4-propylsulfanylphenyl)-1H-pyridine-3,5-dicarboxylic acid?
The InChIKey is BUIHHZVENDRNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5S/c1-2-7-24-9-5-3-8(4-6-9)10-11(15(20)21)13(17)18-14(19)12(10)16(22)23/h3-6H,2,7H2,1H3,(H,20,21)(H,22,23)(H3,17,18,19).
What are the key properties of 2-amino-6-oxo-4-(4-propylsulfanylphenyl)-1H-pyridine-3,5-dicarboxylic acid?
2-amino-6-oxo-4-(4-propylsulfanylphenyl)-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 348.38 g/mol, XLogP of 2.52, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-oxo-4-(4-propylsulfanylphenyl)-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 169405544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).