6-acetylpyridine-2-carboxylic acid;6-ethanethioylpyridine-2-carboxylic acid

C16H14N2O5S — CID 144731400

IUPAC6-acetylpyridine-2-carboxylic acid;6-ethanethioylpyridine-2-carboxylic acid
SMILESCC(=O)c1cccc(C(=O)O)n1.CC(=S)c1cccc(C(=O)O)n1
InChIInChI=1S/C8H7NO3.C8H7NO2S/c1-5(10)6-3-2-4-7(9-6)8(11)12;1-5(12)6-3-2-4-7(9-6)8(10)11/h2-4H,1H3,(H,11,12);2-4H,1H3,(H,10,11)
InChIKeyWICZEQAEOHNCAJ-UHFFFAOYSA-N
MW346.36 g/mol
LogP2.50
Rot. Bonds4

About 6-acetylpyridine-2-carboxylic acid;6-ethanethioylpyridine-2-carboxylic acid

6-acetylpyridine-2-carboxylic acid;6-ethanethioylpyridine-2-carboxylic acid (PubChem CID 144731400) has the molecular formula C16H14N2O5S and a molecular weight of 346.36 g/mol. Its IUPAC name is 6-acetylpyridine-2-carboxylic acid;6-ethanethioylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-acetylpyridine-2-carboxylic acid;6-ethanethioylpyridine-2-carboxylic acid
PubChem CID144731400
Molecular FormulaC16H14N2O5S
Molecular Weight346.36 g/mol
Exact Mass346.06
IUPAC Name6-acetylpyridine-2-carboxylic acid;6-ethanethioylpyridine-2-carboxylic acid
SMILESCC(=O)c1cccc(C(=O)O)n1.CC(=S)c1cccc(C(=O)O)n1
InChIInChI=1S/C8H7NO3.C8H7NO2S/c1-5(10)6-3-2-4-7(9-6)8(11)12;1-5(12)6-3-2-4-7(9-6)8(10)11/h2-4H,1H3,(H,11,12);2-4H,1H3,(H,10,11)
InChIKeyWICZEQAEOHNCAJ-UHFFFAOYSA-N
XLogP2.50
TPSA117.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

CID 91986542
CID 91986542
1-[6-[6-[6-[6-(6-acetyl-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]ethanone
CID 86093047
methyl 6-acetylpyridine-2-carboxylate
CID 11412711
1-[6-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-2-pyridinyl]ethanone
CID 136803768
CID 88957229
CID 88957229
1-[6-[(E)-N-iodo-C-methylcarbonimidoyl]-2-pyridinyl]ethanone
CID 143596814
6-(C-methyl-N-phenylcarbonimidoyl)pyridine-2-carboxylic acid
CID 118860122
6-(tert-butylcarbamoyl)pyridine-2-carboxylic acid
CID 43558262
6-(2-methyl-3-oxobutan-2-yl)pyridine-2-carboxylic acid
CID 118860112
6-(dimethylaminocarbamoyl)pyridine-2-carboxylic acid
CID 83023717
6-(dimethylamino)pyridine-2-carboxylic acid
CID 53408411
6-(2,2,2-trifluoroacetyl)pyridine-2-carboxylic acid
CID 131581629

Frequently Asked Questions

What is the IUPAC name of 6-acetylpyridine-2-carboxylic acid;6-ethanethioylpyridine-2-carboxylic acid?
The IUPAC name of 6-acetylpyridine-2-carboxylic acid;6-ethanethioylpyridine-2-carboxylic acid (CID 144731400) is 6-acetylpyridine-2-carboxylic acid;6-ethanethioylpyridine-2-carboxylic acid.
What is the SMILES notation for 6-acetylpyridine-2-carboxylic acid;6-ethanethioylpyridine-2-carboxylic acid?
The canonical SMILES for 6-acetylpyridine-2-carboxylic acid;6-ethanethioylpyridine-2-carboxylic acid is CC(=O)c1cccc(C(=O)O)n1.CC(=S)c1cccc(C(=O)O)n1.
What is the InChIKey of 6-acetylpyridine-2-carboxylic acid;6-ethanethioylpyridine-2-carboxylic acid?
The InChIKey is WICZEQAEOHNCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO3.C8H7NO2S/c1-5(10)6-3-2-4-7(9-6)8(11)12;1-5(12)6-3-2-4-7(9-6)8(10)11/h2-4H,1H3,(H,11,12);2-4H,1H3,(H,10,11).
What are the key properties of 6-acetylpyridine-2-carboxylic acid;6-ethanethioylpyridine-2-carboxylic acid?
6-acetylpyridine-2-carboxylic acid;6-ethanethioylpyridine-2-carboxylic acid has a molecular weight of 346.36 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetylpyridine-2-carboxylic acid;6-ethanethioylpyridine-2-carboxylic acid is sourced from PubChem (CID 144731400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).