6-[(6-propanoyl-3-pyridinyl)sulfanyl]pyridine-3-carboxylic acid

C14H12N2O3S — CID 115938818

IUPAC6-[(6-propanoyl-3-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
SMILESCCC(=O)c1ccc(Sc2ccc(C(=O)O)cn2)cn1
InChIInChI=1S/C14H12N2O3S/c1-2-12(17)11-5-4-10(8-15-11)20-13-6-3-9(7-16-13)14(18)19/h3-8H,2H2,1H3,(H,18,19)
InChIKeyOPYAOTKZDJPQKW-UHFFFAOYSA-N
MW288.33 g/mol
LogP2.92
Rot. Bonds5

About 6-[(6-propanoyl-3-pyridinyl)sulfanyl]pyridine-3-carboxylic acid

6-[(6-propanoyl-3-pyridinyl)sulfanyl]pyridine-3-carboxylic acid (PubChem CID 115938818) has the molecular formula C14H12N2O3S and a molecular weight of 288.33 g/mol. Its IUPAC name is 6-[(6-propanoyl-3-pyridinyl)sulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(6-propanoyl-3-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
PubChem CID115938818
Molecular FormulaC14H12N2O3S
Molecular Weight288.33 g/mol
Exact Mass288.06
IUPAC Name6-[(6-propanoyl-3-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
SMILESCCC(=O)c1ccc(Sc2ccc(C(=O)O)cn2)cn1
InChIInChI=1S/C14H12N2O3S/c1-2-12(17)11-5-4-10(8-15-11)20-13-6-3-9(7-16-13)14(18)19/h3-8H,2H2,1H3,(H,18,19)
InChIKeyOPYAOTKZDJPQKW-UHFFFAOYSA-N
XLogP2.92
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-phenylsulfanyl-2-pyridinyl)propan-1-one
CID 112583933
6-(4-acetylphenyl)sulfanylpyridine-3-carboxylic acid
CID 61329285
1-(5-methylsulfanyl-2-pyridinyl)propan-1-one
CID 68711933
6-[(6-nitro-3-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
CID 61305001
1-[5-(2-fluorophenyl)sulfanyl-2-pyridinyl]propan-1-one
CID 112583940
5-[(5-chloro-2-pyridinyl)sulfanyl]pyridine-2-carboxylic acid
CID 115491247
5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-2-carboxylic acid
CID 115491188
N-[4-[(6-propanoyl-3-pyridinyl)sulfanyl]phenyl]acetamide
CID 115939141
1-(5-propylsulfanyl-2-pyridinyl)propan-1-one
CID 112583931
1-[5-(1H-1,2,4-triazol-5-ylsulfanyl)-2-pyridinyl]propan-1-one
CID 112583937
2-[2-[(6-propanoyl-3-pyridinyl)sulfanyl]-1,3-thiazol-4-yl]acetic acid
CID 115938820
pyridine-2,5-dicarboxylic acid
CID 158970171

Frequently Asked Questions

What is the IUPAC name of 6-[(6-propanoyl-3-pyridinyl)sulfanyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[(6-propanoyl-3-pyridinyl)sulfanyl]pyridine-3-carboxylic acid (CID 115938818) is 6-[(6-propanoyl-3-pyridinyl)sulfanyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(6-propanoyl-3-pyridinyl)sulfanyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[(6-propanoyl-3-pyridinyl)sulfanyl]pyridine-3-carboxylic acid is CCC(=O)c1ccc(Sc2ccc(C(=O)O)cn2)cn1.
What is the InChIKey of 6-[(6-propanoyl-3-pyridinyl)sulfanyl]pyridine-3-carboxylic acid?
The InChIKey is OPYAOTKZDJPQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3S/c1-2-12(17)11-5-4-10(8-15-11)20-13-6-3-9(7-16-13)14(18)19/h3-8H,2H2,1H3,(H,18,19).
What are the key properties of 6-[(6-propanoyl-3-pyridinyl)sulfanyl]pyridine-3-carboxylic acid?
6-[(6-propanoyl-3-pyridinyl)sulfanyl]pyridine-3-carboxylic acid has a molecular weight of 288.33 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-propanoyl-3-pyridinyl)sulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 115938818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).