6-[(3-bromo-4-methyl-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid

C12H9BrN2O2S — CID 106875322

IUPAC6-[(3-bromo-4-methyl-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
SMILESCc1ccnc(Sc2ccc(C(=O)O)cn2)c1Br
InChIInChI=1S/C12H9BrN2O2S/c1-7-4-5-14-11(10(7)13)18-9-3-2-8(6-15-9)12(16)17/h2-6H,1H3,(H,16,17)
InChIKeyOMCOWTKCNXBQII-UHFFFAOYSA-N
MW325.19 g/mol
LogP3.40
Rot. Bonds3

About 6-[(3-bromo-4-methyl-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid

6-[(3-bromo-4-methyl-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid (PubChem CID 106875322) has the molecular formula C12H9BrN2O2S and a molecular weight of 325.19 g/mol. Its IUPAC name is 6-[(3-bromo-4-methyl-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(3-bromo-4-methyl-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
PubChem CID106875322
Molecular FormulaC12H9BrN2O2S
Molecular Weight325.19 g/mol
Exact Mass323.96
IUPAC Name6-[(3-bromo-4-methyl-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
SMILESCc1ccnc(Sc2ccc(C(=O)O)cn2)c1Br
InChIInChI=1S/C12H9BrN2O2S/c1-7-4-5-14-11(10(7)13)18-9-3-2-8(6-15-9)12(16)17/h2-6H,1H3,(H,16,17)
InChIKeyOMCOWTKCNXBQII-UHFFFAOYSA-N
XLogP3.40
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.19
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-bromo-4-methyl-2-pyridinyl)sulfanyl]-2-methylpropanoic acid
CID 106875336
6-[(3-methylsulfonyl-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
CID 114598457
4-[(3-bromo-4-methyl-2-pyridinyl)sulfanyl]pyrimidine
CID 106878316
6-(5-bromopyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid
CID 55251280
6-(4-acetylphenyl)sulfanylpyridine-3-carboxylic acid
CID 61329285
6-(4-fluoro-2-methylphenyl)sulfanylpyridine-3-carboxylic acid
CID 117032188
6-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
CID 81132972
4-[(3-bromo-4-methyl-2-pyridinyl)sulfanyl]phenol
CID 106876320
N-[4-[(3-bromo-4-methyl-2-pyridinyl)sulfanyl]phenyl]acetamide
CID 106878206
3-bromo-4-methyl-2-pyridin-4-ylsulfanylpyridine
CID 106878334
6-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]pyridine-3-carboxylic acid
CID 114574008
6-[(6-propanoyl-3-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
CID 115938818

Frequently Asked Questions

What is the IUPAC name of 6-[(3-bromo-4-methyl-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[(3-bromo-4-methyl-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid (CID 106875322) is 6-[(3-bromo-4-methyl-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(3-bromo-4-methyl-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[(3-bromo-4-methyl-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid is Cc1ccnc(Sc2ccc(C(=O)O)cn2)c1Br.
What is the InChIKey of 6-[(3-bromo-4-methyl-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid?
The InChIKey is OMCOWTKCNXBQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O2S/c1-7-4-5-14-11(10(7)13)18-9-3-2-8(6-15-9)12(16)17/h2-6H,1H3,(H,16,17).
What are the key properties of 6-[(3-bromo-4-methyl-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid?
6-[(3-bromo-4-methyl-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid has a molecular weight of 325.19 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-bromo-4-methyl-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 106875322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).