2-bromo-5-(5,6-dimethylpyrazin-2-yl)sulfanylbenzoic acid

C13H11BrN2O2S — CID 114474969

IUPAC2-bromo-5-(5,6-dimethylpyrazin-2-yl)sulfanylbenzoic acid
SMILESCc1ncc(Sc2ccc(Br)c(C(=O)O)c2)nc1C
InChIInChI=1S/C13H11BrN2O2S/c1-7-8(2)16-12(6-15-7)19-9-3-4-11(14)10(5-9)13(17)18/h3-6H,1-2H3,(H,17,18)
InChIKeyCOSIIVZWIRKJAV-UHFFFAOYSA-N
MW339.21 g/mol
LogP3.71
Rot. Bonds3

About 2-bromo-5-(5,6-dimethylpyrazin-2-yl)sulfanylbenzoic acid

2-bromo-5-(5,6-dimethylpyrazin-2-yl)sulfanylbenzoic acid (PubChem CID 114474969) has the molecular formula C13H11BrN2O2S and a molecular weight of 339.21 g/mol. Its IUPAC name is 2-bromo-5-(5,6-dimethylpyrazin-2-yl)sulfanylbenzoic acid.

Molecular Properties

Compound Name2-bromo-5-(5,6-dimethylpyrazin-2-yl)sulfanylbenzoic acid
PubChem CID114474969
Molecular FormulaC13H11BrN2O2S
Molecular Weight339.21 g/mol
Exact Mass337.97
IUPAC Name2-bromo-5-(5,6-dimethylpyrazin-2-yl)sulfanylbenzoic acid
SMILESCc1ncc(Sc2ccc(Br)c(C(=O)O)c2)nc1C
InChIInChI=1S/C13H11BrN2O2S/c1-7-8(2)16-12(6-15-7)19-9-3-4-11(14)10(5-9)13(17)18/h3-6H,1-2H3,(H,17,18)
InChIKeyCOSIIVZWIRKJAV-UHFFFAOYSA-N
XLogP3.71
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.21
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(5,6-dimethylpyrazin-2-yl)sulfanylbenzoic acid
CID 114474921
2-bromo-5-quinazolin-2-ylsulfanylbenzoic acid
CID 114788766
5-(4-aminophenyl)sulfanyl-2-bromobenzoic acid
CID 91877363
2-bromo-5-(3-ethyltriazol-4-yl)sulfanylbenzoic acid
CID 114222672
2-amino-5-(4,6-dimethylpyrimidin-2-yl)sulfanylbenzoic acid
CID 62303956
2-bromo-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzoic acid
CID 113371512
2-bromo-4-(4-methylpyrimidin-2-yl)sulfanylbenzoic acid
CID 107282668
2-bromo-5-methylbenzoic acid;ethane
CID 142935649
2-fluoro-5-(6-methylpyrimidin-4-yl)sulfanylbenzoic acid
CID 113371807
2-bromo-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]benzoic acid
CID 107282647
5-bromo-2-methylsulfanylpyridine-4-carboxylic acid
CID 130572390
2-bromo-5-(2-carboxy-2-methylpropyl)sulfanylbenzoic acid
CID 113371518

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(5,6-dimethylpyrazin-2-yl)sulfanylbenzoic acid?
The IUPAC name of 2-bromo-5-(5,6-dimethylpyrazin-2-yl)sulfanylbenzoic acid (CID 114474969) is 2-bromo-5-(5,6-dimethylpyrazin-2-yl)sulfanylbenzoic acid.
What is the SMILES notation for 2-bromo-5-(5,6-dimethylpyrazin-2-yl)sulfanylbenzoic acid?
The canonical SMILES for 2-bromo-5-(5,6-dimethylpyrazin-2-yl)sulfanylbenzoic acid is Cc1ncc(Sc2ccc(Br)c(C(=O)O)c2)nc1C.
What is the InChIKey of 2-bromo-5-(5,6-dimethylpyrazin-2-yl)sulfanylbenzoic acid?
The InChIKey is COSIIVZWIRKJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O2S/c1-7-8(2)16-12(6-15-7)19-9-3-4-11(14)10(5-9)13(17)18/h3-6H,1-2H3,(H,17,18).
What are the key properties of 2-bromo-5-(5,6-dimethylpyrazin-2-yl)sulfanylbenzoic acid?
2-bromo-5-(5,6-dimethylpyrazin-2-yl)sulfanylbenzoic acid has a molecular weight of 339.21 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(5,6-dimethylpyrazin-2-yl)sulfanylbenzoic acid is sourced from PubChem (CID 114474969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).