6-(4-acetylphenyl)sulfanylpyridine-3-carboxylic acid

C14H11NO3S — CID 61329285

IUPAC6-(4-acetylphenyl)sulfanylpyridine-3-carboxylic acid
SMILESCC(=O)c1ccc(Sc2ccc(C(=O)O)cn2)cc1
InChIInChI=1S/C14H11NO3S/c1-9(16)10-2-5-12(6-3-10)19-13-7-4-11(8-15-13)14(17)18/h2-8H,1H3,(H,17,18)
InChIKeyDTLBWSCWFNGSKB-UHFFFAOYSA-N
MW273.31 g/mol
LogP3.13
Rot. Bonds4

About 6-(4-acetylphenyl)sulfanylpyridine-3-carboxylic acid

6-(4-acetylphenyl)sulfanylpyridine-3-carboxylic acid (PubChem CID 61329285) has the molecular formula C14H11NO3S and a molecular weight of 273.31 g/mol. Its IUPAC name is 6-(4-acetylphenyl)sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(4-acetylphenyl)sulfanylpyridine-3-carboxylic acid
PubChem CID61329285
Molecular FormulaC14H11NO3S
Molecular Weight273.31 g/mol
Exact Mass273.05
IUPAC Name6-(4-acetylphenyl)sulfanylpyridine-3-carboxylic acid
SMILESCC(=O)c1ccc(Sc2ccc(C(=O)O)cn2)cc1
InChIInChI=1S/C14H11NO3S/c1-9(16)10-2-5-12(6-3-10)19-13-7-4-11(8-15-13)14(17)18/h2-8H,1H3,(H,17,18)
InChIKeyDTLBWSCWFNGSKB-UHFFFAOYSA-N
XLogP3.13
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(5-fluoro-2-pyridinyl)sulfanyl]benzoic acid
CID 61311578
6-[(6-propanoyl-3-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
CID 115938818
1-[4-(4-acetylphenyl)sulfanylphenyl]ethanone
CID 520243
6-[(6-nitro-3-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
CID 61305001
methyl 6-phenylsulfanylpyridine-3-carboxylate
CID 54238786
6-(5-bromopyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid
CID 55251280
4-(5,6-dimethylpyrazin-2-yl)sulfanylbenzoic acid
CID 114474921
6-(2,5-dichlorophenyl)sulfanylpyridine-3-carboxylic acid
CID 29035627
4-acetyl(11C)benzoic acid
CID 11205952
6-acetylpyridine-3-carboxylic acid
CID 22323784
6-(2-methoxyphenyl)sulfanylpyridine-3-carboxylic acid
CID 55136319
6-(4-fluoro-2-methylphenyl)sulfanylpyridine-3-carboxylic acid
CID 117032188

Frequently Asked Questions

What is the IUPAC name of 6-(4-acetylphenyl)sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 6-(4-acetylphenyl)sulfanylpyridine-3-carboxylic acid (CID 61329285) is 6-(4-acetylphenyl)sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 6-(4-acetylphenyl)sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 6-(4-acetylphenyl)sulfanylpyridine-3-carboxylic acid is CC(=O)c1ccc(Sc2ccc(C(=O)O)cn2)cc1.
What is the InChIKey of 6-(4-acetylphenyl)sulfanylpyridine-3-carboxylic acid?
The InChIKey is DTLBWSCWFNGSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO3S/c1-9(16)10-2-5-12(6-3-10)19-13-7-4-11(8-15-13)14(17)18/h2-8H,1H3,(H,17,18).
What are the key properties of 6-(4-acetylphenyl)sulfanylpyridine-3-carboxylic acid?
6-(4-acetylphenyl)sulfanylpyridine-3-carboxylic acid has a molecular weight of 273.31 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-acetylphenyl)sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 61329285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).