4-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]pyridine-2-carboxylic acid

C14H11N3O2S — CID 79554315

IUPAC4-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]pyridine-2-carboxylic acid
SMILESCc1cc(C)c(C#N)c(Sc2ccnc(C(=O)O)c2)n1
InChIInChI=1S/C14H11N3O2S/c1-8-5-9(2)17-13(11(8)7-15)20-10-3-4-16-12(6-10)14(18)19/h3-6H,1-2H3,(H,18,19)
InChIKeyQESHWQAZBTZMEQ-UHFFFAOYSA-N
MW285.33 g/mol
LogP2.81
Rot. Bonds3

About 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]pyridine-2-carboxylic acid

4-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]pyridine-2-carboxylic acid (PubChem CID 79554315) has the molecular formula C14H11N3O2S and a molecular weight of 285.33 g/mol. Its IUPAC name is 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]pyridine-2-carboxylic acid
PubChem CID79554315
Molecular FormulaC14H11N3O2S
Molecular Weight285.33 g/mol
Exact Mass285.06
IUPAC Name4-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]pyridine-2-carboxylic acid
SMILESCc1cc(C)c(C#N)c(Sc2ccnc(C(=O)O)c2)n1
InChIInChI=1S/C14H11N3O2S/c1-8-5-9(2)17-13(11(8)7-15)20-10-3-4-16-12(6-10)14(18)19/h3-6H,1-2H3,(H,18,19)
InChIKeyQESHWQAZBTZMEQ-UHFFFAOYSA-N
XLogP2.81
TPSA86.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]pyridine-2-carboxylic acid with MolForge

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Related Compounds

2-[(2-carbamoyl-4-pyridinyl)sulfanyl]-4,6-dimethylpyridine-3-carboxylic acid
CID 61357969
2-(3-hydroxyphenyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 104590981
N-[4-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]phenyl]acetamide
CID 15743749
4-bromo-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]benzoic acid
CID 115382285
4-[(4-methyl-2-pyridinyl)sulfanyl]pyridine-2-carboxylic acid
CID 79554477
4-(4-cyano-2,6-difluorophenyl)sulfanylpyridine-2-carboxylic acid
CID 81294635
4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]pyridine-2-carboxylic acid
CID 106921174
4-[(6-cyano-3-pyridinyl)sulfanyl]pyridine-2-carboxylic acid
CID 113321077
4-(6-methylpyrimidin-4-yl)sulfanylpyridine-2-carboxylic acid
CID 79554237
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanoic acid
CID 5175428
4-(1-cyanoethylsulfanyl)pyridine-2-carboxylic acid
CID 79554467
4-(2,4-dimethylphenyl)sulfanylpyridine-2-carboxylic acid
CID 43326175

Frequently Asked Questions

What is the IUPAC name of 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]pyridine-2-carboxylic acid?
The IUPAC name of 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]pyridine-2-carboxylic acid (CID 79554315) is 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]pyridine-2-carboxylic acid is Cc1cc(C)c(C#N)c(Sc2ccnc(C(=O)O)c2)n1.
What is the InChIKey of 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]pyridine-2-carboxylic acid?
The InChIKey is QESHWQAZBTZMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2S/c1-8-5-9(2)17-13(11(8)7-15)20-10-3-4-16-12(6-10)14(18)19/h3-6H,1-2H3,(H,18,19).
What are the key properties of 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]pyridine-2-carboxylic acid?
4-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]pyridine-2-carboxylic acid has a molecular weight of 285.33 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 79554315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).