4-[(3-bromo-5-methyl-2-pyridinyl)sulfanyl]pyridine-2-carboxylic acid

C12H9BrN2O2S — CID 105366580

IUPAC4-[(3-bromo-5-methyl-2-pyridinyl)sulfanyl]pyridine-2-carboxylic acid
SMILESCc1cnc(Sc2ccnc(C(=O)O)c2)c(Br)c1
InChIInChI=1S/C12H9BrN2O2S/c1-7-4-9(13)11(15-6-7)18-8-2-3-14-10(5-8)12(16)17/h2-6H,1H3,(H,16,17)
InChIKeyLLFSSSKHEYLDPI-UHFFFAOYSA-N
MW325.19 g/mol
LogP3.40
Rot. Bonds3

About 4-[(3-bromo-5-methyl-2-pyridinyl)sulfanyl]pyridine-2-carboxylic acid

4-[(3-bromo-5-methyl-2-pyridinyl)sulfanyl]pyridine-2-carboxylic acid (PubChem CID 105366580) has the molecular formula C12H9BrN2O2S and a molecular weight of 325.19 g/mol. Its IUPAC name is 4-[(3-bromo-5-methyl-2-pyridinyl)sulfanyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[(3-bromo-5-methyl-2-pyridinyl)sulfanyl]pyridine-2-carboxylic acid
PubChem CID105366580
Molecular FormulaC12H9BrN2O2S
Molecular Weight325.19 g/mol
Exact Mass323.96
IUPAC Name4-[(3-bromo-5-methyl-2-pyridinyl)sulfanyl]pyridine-2-carboxylic acid
SMILESCc1cnc(Sc2ccnc(C(=O)O)c2)c(Br)c1
InChIInChI=1S/C12H9BrN2O2S/c1-7-4-9(13)11(15-6-7)18-8-2-3-14-10(5-8)12(16)17/h2-6H,1H3,(H,16,17)
InChIKeyLLFSSSKHEYLDPI-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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Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-5-methyl-2-pyridinyl)sulfanyl]pyridine-2-carboxylic acid?
The IUPAC name of 4-[(3-bromo-5-methyl-2-pyridinyl)sulfanyl]pyridine-2-carboxylic acid (CID 105366580) is 4-[(3-bromo-5-methyl-2-pyridinyl)sulfanyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[(3-bromo-5-methyl-2-pyridinyl)sulfanyl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[(3-bromo-5-methyl-2-pyridinyl)sulfanyl]pyridine-2-carboxylic acid is Cc1cnc(Sc2ccnc(C(=O)O)c2)c(Br)c1.
What is the InChIKey of 4-[(3-bromo-5-methyl-2-pyridinyl)sulfanyl]pyridine-2-carboxylic acid?
The InChIKey is LLFSSSKHEYLDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O2S/c1-7-4-9(13)11(15-6-7)18-8-2-3-14-10(5-8)12(16)17/h2-6H,1H3,(H,16,17).
What are the key properties of 4-[(3-bromo-5-methyl-2-pyridinyl)sulfanyl]pyridine-2-carboxylic acid?
4-[(3-bromo-5-methyl-2-pyridinyl)sulfanyl]pyridine-2-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 4-[(3-bromo-5-methyl-2-pyridinyl)sulfanyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 105366580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).