4-(5,6-dimethylpyrazin-2-yl)sulfanylbenzoic acid

C13H12N2O2S — CID 114474921

IUPAC4-(5,6-dimethylpyrazin-2-yl)sulfanylbenzoic acid
SMILESCc1ncc(Sc2ccc(C(=O)O)cc2)nc1C
InChIInChI=1S/C13H12N2O2S/c1-8-9(2)15-12(7-14-8)18-11-5-3-10(4-6-11)13(16)17/h3-7H,1-2H3,(H,16,17)
InChIKeyUHRHUOWFISXLQE-UHFFFAOYSA-N
MW260.32 g/mol
LogP2.94
Rot. Bonds3

About 4-(5,6-dimethylpyrazin-2-yl)sulfanylbenzoic acid

4-(5,6-dimethylpyrazin-2-yl)sulfanylbenzoic acid (PubChem CID 114474921) has the molecular formula C13H12N2O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is 4-(5,6-dimethylpyrazin-2-yl)sulfanylbenzoic acid.

Molecular Properties

Compound Name4-(5,6-dimethylpyrazin-2-yl)sulfanylbenzoic acid
PubChem CID114474921
Molecular FormulaC13H12N2O2S
Molecular Weight260.32 g/mol
Exact Mass260.06
IUPAC Name4-(5,6-dimethylpyrazin-2-yl)sulfanylbenzoic acid
SMILESCc1ncc(Sc2ccc(C(=O)O)cc2)nc1C
InChIInChI=1S/C13H12N2O2S/c1-8-9(2)15-12(7-14-8)18-11-5-3-10(4-6-11)13(16)17/h3-7H,1-2H3,(H,16,17)
InChIKeyUHRHUOWFISXLQE-UHFFFAOYSA-N
XLogP2.94
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(5,6-dimethylpyrazin-2-yl)sulfanylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(5,6-dimethylpyrazin-2-yl)sulfanylbenzoic acid?
The IUPAC name of 4-(5,6-dimethylpyrazin-2-yl)sulfanylbenzoic acid (CID 114474921) is 4-(5,6-dimethylpyrazin-2-yl)sulfanylbenzoic acid.
What is the SMILES notation for 4-(5,6-dimethylpyrazin-2-yl)sulfanylbenzoic acid?
The canonical SMILES for 4-(5,6-dimethylpyrazin-2-yl)sulfanylbenzoic acid is Cc1ncc(Sc2ccc(C(=O)O)cc2)nc1C.
What is the InChIKey of 4-(5,6-dimethylpyrazin-2-yl)sulfanylbenzoic acid?
The InChIKey is UHRHUOWFISXLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S/c1-8-9(2)15-12(7-14-8)18-11-5-3-10(4-6-11)13(16)17/h3-7H,1-2H3,(H,16,17).
What are the key properties of 4-(5,6-dimethylpyrazin-2-yl)sulfanylbenzoic acid?
4-(5,6-dimethylpyrazin-2-yl)sulfanylbenzoic acid has a molecular weight of 260.32 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6-dimethylpyrazin-2-yl)sulfanylbenzoic acid is sourced from PubChem (CID 114474921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).