5-chloro-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyridine-3-carboxylic acid

C11H8ClN3O3S — CID 135933580

IUPAC5-chloro-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyridine-3-carboxylic acid
SMILESCc1cc(=O)[nH]c(Sc2ncc(C(=O)O)cc2Cl)n1
InChIInChI=1S/C11H8ClN3O3S/c1-5-2-8(16)15-11(14-5)19-9-7(12)3-6(4-13-9)10(17)18/h2-4H,1H3,(H,17,18)(H,14,15,16)
InChIKeyWUTNPIUEJSQGHP-UHFFFAOYSA-N
MW297.72 g/mol
LogP1.98
Rot. Bonds3

About 5-chloro-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyridine-3-carboxylic acid

5-chloro-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyridine-3-carboxylic acid (PubChem CID 135933580) has the molecular formula C11H8ClN3O3S and a molecular weight of 297.72 g/mol. Its IUPAC name is 5-chloro-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-chloro-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyridine-3-carboxylic acid
PubChem CID135933580
Molecular FormulaC11H8ClN3O3S
Molecular Weight297.72 g/mol
Exact Mass297.00
IUPAC Name5-chloro-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyridine-3-carboxylic acid
SMILESCc1cc(=O)[nH]c(Sc2ncc(C(=O)O)cc2Cl)n1
InChIInChI=1S/C11H8ClN3O3S/c1-5-2-8(16)15-11(14-5)19-9-7(12)3-6(4-13-9)10(17)18/h2-4H,1H3,(H,17,18)(H,14,15,16)
InChIKeyWUTNPIUEJSQGHP-UHFFFAOYSA-N
XLogP1.98
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.72
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyridine-3-carboxylic acid?
The IUPAC name of 5-chloro-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyridine-3-carboxylic acid (CID 135933580) is 5-chloro-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-chloro-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-chloro-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyridine-3-carboxylic acid is Cc1cc(=O)[nH]c(Sc2ncc(C(=O)O)cc2Cl)n1.
What is the InChIKey of 5-chloro-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyridine-3-carboxylic acid?
The InChIKey is WUTNPIUEJSQGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3O3S/c1-5-2-8(16)15-11(14-5)19-9-7(12)3-6(4-13-9)10(17)18/h2-4H,1H3,(H,17,18)(H,14,15,16).
What are the key properties of 5-chloro-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyridine-3-carboxylic acid?
5-chloro-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyridine-3-carboxylic acid has a molecular weight of 297.72 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 135933580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).