5-cyano-6-ethylsulfanyl-2-oxo-1H-pyridine-3-carboxylic acid

C9H8N2O3S — CID 3505099

IUPAC5-cyano-6-ethylsulfanyl-2-oxo-1H-pyridine-3-carboxylic acid
SMILESCCSc1[nH]c(=O)c(C(=O)O)cc1C#N
InChIInChI=1S/C9H8N2O3S/c1-2-15-8-5(4-10)3-6(9(13)14)7(12)11-8/h3H,2H2,1H3,(H,11,12)(H,13,14)
InChIKeyHZCALJKGKPTQQZ-UHFFFAOYSA-N
MW224.24 g/mol
LogP1.06
Rot. Bonds3

About 5-cyano-6-ethylsulfanyl-2-oxo-1H-pyridine-3-carboxylic acid

5-cyano-6-ethylsulfanyl-2-oxo-1H-pyridine-3-carboxylic acid (PubChem CID 3505099) has the molecular formula C9H8N2O3S and a molecular weight of 224.24 g/mol. Its IUPAC name is 5-cyano-6-ethylsulfanyl-2-oxo-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-cyano-6-ethylsulfanyl-2-oxo-1H-pyridine-3-carboxylic acid
PubChem CID3505099
Molecular FormulaC9H8N2O3S
Molecular Weight224.24 g/mol
Exact Mass224.03
IUPAC Name5-cyano-6-ethylsulfanyl-2-oxo-1H-pyridine-3-carboxylic acid
SMILESCCSc1[nH]c(=O)c(C(=O)O)cc1C#N
InChIInChI=1S/C9H8N2O3S/c1-2-15-8-5(4-10)3-6(9(13)14)7(12)11-8/h3H,2H2,1H3,(H,11,12)(H,13,14)
InChIKeyHZCALJKGKPTQQZ-UHFFFAOYSA-N
XLogP1.06
TPSA93.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.24
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-6-ethylsulfanyl-2-oxo-1H-pyridine-3-carboxylic acid?
The IUPAC name of 5-cyano-6-ethylsulfanyl-2-oxo-1H-pyridine-3-carboxylic acid (CID 3505099) is 5-cyano-6-ethylsulfanyl-2-oxo-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 5-cyano-6-ethylsulfanyl-2-oxo-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 5-cyano-6-ethylsulfanyl-2-oxo-1H-pyridine-3-carboxylic acid is CCSc1[nH]c(=O)c(C(=O)O)cc1C#N.
What is the InChIKey of 5-cyano-6-ethylsulfanyl-2-oxo-1H-pyridine-3-carboxylic acid?
The InChIKey is HZCALJKGKPTQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O3S/c1-2-15-8-5(4-10)3-6(9(13)14)7(12)11-8/h3H,2H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 5-cyano-6-ethylsulfanyl-2-oxo-1H-pyridine-3-carboxylic acid?
5-cyano-6-ethylsulfanyl-2-oxo-1H-pyridine-3-carboxylic acid has a molecular weight of 224.24 g/mol, XLogP of 1.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-6-ethylsulfanyl-2-oxo-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 3505099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).