6-bromo-3-(4-fluorophenyl)sulfanylpyrazine-2-carboxylic acid

C11H6BrFN2O2S — CID 86643722

IUPAC6-bromo-3-(4-fluorophenyl)sulfanylpyrazine-2-carboxylic acid
SMILESO=C(O)c1nc(Br)cnc1Sc1ccc(F)cc1
InChIInChI=1S/C11H6BrFN2O2S/c12-8-5-14-10(9(15-8)11(16)17)18-7-3-1-6(13)2-4-7/h1-5H,(H,16,17)
InChIKeyRIYFNHKWGAXRJY-UHFFFAOYSA-N
MW329.15 g/mol
LogP3.23
Rot. Bonds3

About 6-bromo-3-(4-fluorophenyl)sulfanylpyrazine-2-carboxylic acid

6-bromo-3-(4-fluorophenyl)sulfanylpyrazine-2-carboxylic acid (PubChem CID 86643722) has the molecular formula C11H6BrFN2O2S and a molecular weight of 329.15 g/mol. Its IUPAC name is 6-bromo-3-(4-fluorophenyl)sulfanylpyrazine-2-carboxylic acid.

Molecular Properties

Compound Name6-bromo-3-(4-fluorophenyl)sulfanylpyrazine-2-carboxylic acid
PubChem CID86643722
Molecular FormulaC11H6BrFN2O2S
Molecular Weight329.15 g/mol
Exact Mass327.93
IUPAC Name6-bromo-3-(4-fluorophenyl)sulfanylpyrazine-2-carboxylic acid
SMILESO=C(O)c1nc(Br)cnc1Sc1ccc(F)cc1
InChIInChI=1S/C11H6BrFN2O2S/c12-8-5-14-10(9(15-8)11(16)17)18-7-3-1-6(13)2-4-7/h1-5H,(H,16,17)
InChIKeyRIYFNHKWGAXRJY-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 6-bromo-3-(4-fluorophenyl)sulfanylpyrazine-2-carboxylic acid?
The IUPAC name of 6-bromo-3-(4-fluorophenyl)sulfanylpyrazine-2-carboxylic acid (CID 86643722) is 6-bromo-3-(4-fluorophenyl)sulfanylpyrazine-2-carboxylic acid.
What is the SMILES notation for 6-bromo-3-(4-fluorophenyl)sulfanylpyrazine-2-carboxylic acid?
The canonical SMILES for 6-bromo-3-(4-fluorophenyl)sulfanylpyrazine-2-carboxylic acid is O=C(O)c1nc(Br)cnc1Sc1ccc(F)cc1.
What is the InChIKey of 6-bromo-3-(4-fluorophenyl)sulfanylpyrazine-2-carboxylic acid?
The InChIKey is RIYFNHKWGAXRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrFN2O2S/c12-8-5-14-10(9(15-8)11(16)17)18-7-3-1-6(13)2-4-7/h1-5H,(H,16,17).
What are the key properties of 6-bromo-3-(4-fluorophenyl)sulfanylpyrazine-2-carboxylic acid?
6-bromo-3-(4-fluorophenyl)sulfanylpyrazine-2-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 6-bromo-3-(4-fluorophenyl)sulfanylpyrazine-2-carboxylic acid is sourced from PubChem (CID 86643722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).