3-ethoxy-2-methylsulfanyl-3-oxo-2-pyridin-3-ylpropanoic acid

C11H13NO4S — CID 70347165

IUPAC3-ethoxy-2-methylsulfanyl-3-oxo-2-pyridin-3-ylpropanoic acid
SMILESCCOC(=O)C(SC)(C(=O)O)c1cccnc1
InChIInChI=1S/C11H13NO4S/c1-3-16-10(15)11(17-2,9(13)14)8-5-4-6-12-7-8/h4-7H,3H2,1-2H3,(H,13,14)
InChIKeyWXTKQKJBCHNMAP-UHFFFAOYSA-N
MW255.29 g/mol
LogP1.29
Rot. Bonds5

About 3-ethoxy-2-methylsulfanyl-3-oxo-2-pyridin-3-ylpropanoic acid

3-ethoxy-2-methylsulfanyl-3-oxo-2-pyridin-3-ylpropanoic acid (PubChem CID 70347165) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is 3-ethoxy-2-methylsulfanyl-3-oxo-2-pyridin-3-ylpropanoic acid.

Molecular Properties

Compound Name3-ethoxy-2-methylsulfanyl-3-oxo-2-pyridin-3-ylpropanoic acid
PubChem CID70347165
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Name3-ethoxy-2-methylsulfanyl-3-oxo-2-pyridin-3-ylpropanoic acid
SMILESCCOC(=O)C(SC)(C(=O)O)c1cccnc1
InChIInChI=1S/C11H13NO4S/c1-3-16-10(15)11(17-2,9(13)14)8-5-4-6-12-7-8/h4-7H,3H2,1-2H3,(H,13,14)
InChIKeyWXTKQKJBCHNMAP-UHFFFAOYSA-N
XLogP1.29
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-methylsulfanyl-2-phenylpropanedioate
CID 10517021
diethyl 2-methyl-2-pyridin-3-ylpropanedioate
CID 57301531
triethyl 2-pyridin-3-ylpropane-1,2,3-tricarboxylate
CID 6710382
ethyl 2-hydroxy-3-nitro-2-pyridin-3-ylpropanoate
CID 167441467
ethyl 2-methyl-5-phenyl-2-pyridin-3-ylpentanoate
CID 175234972
ethyl 2-methoxy-2-(2-methylphenyl)-2-pyridin-3-ylacetate
CID 54223588
ethyl 2,2,2-trifluoroacetate;pyridine-3-carboxylic acid
CID 159414829
ethyl 2-[2-(diethylamino)ethylamino]-2-pyridin-3-ylpropanoate
CID 60992807
ethyl 3-methyl-4-(4-methylphenyl)-3-pyridin-3-ylbutanoate
CID 18624181
2-propylsulfanyl-2-pyridin-3-ylpropanoic acid
CID 114987629
2-acetyloxy-2-(1-ethoxy-1-pyridin-3-ylpropyl)propanedioic acid
CID 57361139
(2S)-2-amino-2-pyridin-3-ylpropanoic acid;hydrochloride
CID 71485674

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2-methylsulfanyl-3-oxo-2-pyridin-3-ylpropanoic acid?
The IUPAC name of 3-ethoxy-2-methylsulfanyl-3-oxo-2-pyridin-3-ylpropanoic acid (CID 70347165) is 3-ethoxy-2-methylsulfanyl-3-oxo-2-pyridin-3-ylpropanoic acid.
What is the SMILES notation for 3-ethoxy-2-methylsulfanyl-3-oxo-2-pyridin-3-ylpropanoic acid?
The canonical SMILES for 3-ethoxy-2-methylsulfanyl-3-oxo-2-pyridin-3-ylpropanoic acid is CCOC(=O)C(SC)(C(=O)O)c1cccnc1.
What is the InChIKey of 3-ethoxy-2-methylsulfanyl-3-oxo-2-pyridin-3-ylpropanoic acid?
The InChIKey is WXTKQKJBCHNMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c1-3-16-10(15)11(17-2,9(13)14)8-5-4-6-12-7-8/h4-7H,3H2,1-2H3,(H,13,14).
What are the key properties of 3-ethoxy-2-methylsulfanyl-3-oxo-2-pyridin-3-ylpropanoic acid?
3-ethoxy-2-methylsulfanyl-3-oxo-2-pyridin-3-ylpropanoic acid has a molecular weight of 255.29 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-methylsulfanyl-3-oxo-2-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 70347165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).