4-[(4-methyl-2-pyridinyl)sulfanyl]pyridine-2-carboxylic acid

C12H10N2O2S — CID 79554477

IUPAC4-[(4-methyl-2-pyridinyl)sulfanyl]pyridine-2-carboxylic acid
SMILESCc1ccnc(Sc2ccnc(C(=O)O)c2)c1
InChIInChI=1S/C12H10N2O2S/c1-8-2-4-14-11(6-8)17-9-3-5-13-10(7-9)12(15)16/h2-7H,1H3,(H,15,16)
InChIKeyMBTKRTJPZBRZAL-UHFFFAOYSA-N
MW246.29 g/mol
LogP2.63
Rot. Bonds3

About 4-[(4-methyl-2-pyridinyl)sulfanyl]pyridine-2-carboxylic acid

4-[(4-methyl-2-pyridinyl)sulfanyl]pyridine-2-carboxylic acid (PubChem CID 79554477) has the molecular formula C12H10N2O2S and a molecular weight of 246.29 g/mol. Its IUPAC name is 4-[(4-methyl-2-pyridinyl)sulfanyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[(4-methyl-2-pyridinyl)sulfanyl]pyridine-2-carboxylic acid
PubChem CID79554477
Molecular FormulaC12H10N2O2S
Molecular Weight246.29 g/mol
Exact Mass246.05
IUPAC Name4-[(4-methyl-2-pyridinyl)sulfanyl]pyridine-2-carboxylic acid
SMILESCc1ccnc(Sc2ccnc(C(=O)O)c2)c1
InChIInChI=1S/C12H10N2O2S/c1-8-2-4-14-11(6-8)17-9-3-5-13-10(7-9)12(15)16/h2-7H,1H3,(H,15,16)
InChIKeyMBTKRTJPZBRZAL-UHFFFAOYSA-N
XLogP2.63
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(6-methylpyrimidin-4-yl)sulfanylpyridine-2-carboxylic acid
CID 79554237
4-(2,4-dimethylphenyl)sulfanylpyridine-2-carboxylic acid
CID 43326175
4-(5-methylpyrimidin-2-yl)sulfanylpyridine-2-carboxylic acid
CID 61382658
4-[(3-bromo-5-methyl-2-pyridinyl)sulfanyl]pyridine-2-carboxylic acid
CID 105366580
4-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]pyridine-2-carboxylic acid
CID 114574132
4-pyridazin-3-ylsulfanylpyridine-2-carboxylic acid
CID 79554069
4-(4-tert-butylphenyl)sulfanylpyridine-2-carboxylic acid
CID 43330711
4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]pyridine-2-carboxylic acid
CID 62253442
4-[(2,5-dimethylphenyl)methylsulfanyl]pyridine-2-carboxylic acid
CID 79554724
4-(2-fluorophenyl)sulfanylpyridine-2-carboxylic acid
CID 43143103
4-(1,2,4-thiadiazol-5-ylsulfanyl)pyridine-2-carboxylic acid
CID 79554396
4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]pyridine-2-carboxylic acid
CID 106921174

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-2-pyridinyl)sulfanyl]pyridine-2-carboxylic acid?
The IUPAC name of 4-[(4-methyl-2-pyridinyl)sulfanyl]pyridine-2-carboxylic acid (CID 79554477) is 4-[(4-methyl-2-pyridinyl)sulfanyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[(4-methyl-2-pyridinyl)sulfanyl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[(4-methyl-2-pyridinyl)sulfanyl]pyridine-2-carboxylic acid is Cc1ccnc(Sc2ccnc(C(=O)O)c2)c1.
What is the InChIKey of 4-[(4-methyl-2-pyridinyl)sulfanyl]pyridine-2-carboxylic acid?
The InChIKey is MBTKRTJPZBRZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2S/c1-8-2-4-14-11(6-8)17-9-3-5-13-10(7-9)12(15)16/h2-7H,1H3,(H,15,16).
What are the key properties of 4-[(4-methyl-2-pyridinyl)sulfanyl]pyridine-2-carboxylic acid?
4-[(4-methyl-2-pyridinyl)sulfanyl]pyridine-2-carboxylic acid has a molecular weight of 246.29 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-2-pyridinyl)sulfanyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 79554477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).