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

C11H6BrFN2O2S — CID 114046454

IUPAC2-[(5-bromo-3-fluoro-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1Sc1ncc(Br)cc1F
InChIInChI=1S/C11H6BrFN2O2S/c12-6-4-8(13)10(15-5-6)18-9-7(11(16)17)2-1-3-14-9/h1-5H,(H,16,17)
InChIKeyLJUFBSGLIDXPKT-UHFFFAOYSA-N
MW329.15 g/mol
LogP3.23
Rot. Bonds3

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

2-[(5-bromo-3-fluoro-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid (PubChem CID 114046454) has the molecular formula C11H6BrFN2O2S and a molecular weight of 329.15 g/mol. Its IUPAC name is 2-[(5-bromo-3-fluoro-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(5-bromo-3-fluoro-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
PubChem CID114046454
Molecular FormulaC11H6BrFN2O2S
Molecular Weight329.15 g/mol
Exact Mass327.93
IUPAC Name2-[(5-bromo-3-fluoro-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1Sc1ncc(Br)cc1F
InChIInChI=1S/C11H6BrFN2O2S/c12-6-4-8(13)10(15-5-6)18-9-7(11(16)17)2-1-3-14-9/h1-5H,(H,16,17)
InChIKeyLJUFBSGLIDXPKT-UHFFFAOYSA-N
XLogP3.23
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.15
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-3-fluoro-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[(5-bromo-3-fluoro-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid (CID 114046454) is 2-[(5-bromo-3-fluoro-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(5-bromo-3-fluoro-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[(5-bromo-3-fluoro-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid is O=C(O)c1cccnc1Sc1ncc(Br)cc1F.
What is the InChIKey of 2-[(5-bromo-3-fluoro-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid?
The InChIKey is LJUFBSGLIDXPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrFN2O2S/c12-6-4-8(13)10(15-5-6)18-9-7(11(16)17)2-1-3-14-9/h1-5H,(H,16,17).
What are the key properties of 2-[(5-bromo-3-fluoro-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid?
2-[(5-bromo-3-fluoro-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid has a molecular weight of 329.15 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-3-fluoro-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 114046454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).