3-(3-oxo-4-propan-2-ylpyrazin-2-yl)sulfanylpropanoic acid

C10H14N2O3S — CID 62940853

IUPAC3-(3-oxo-4-propan-2-ylpyrazin-2-yl)sulfanylpropanoic acid
SMILESCC(C)n1ccnc(SCCC(=O)O)c1=O
InChIInChI=1S/C10H14N2O3S/c1-7(2)12-5-4-11-9(10(12)15)16-6-3-8(13)14/h4-5,7H,3,6H2,1-2H3,(H,13,14)
InChIKeySJXMSOOEQOSAPJ-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.39
Rot. Bonds5

About 3-(3-oxo-4-propan-2-ylpyrazin-2-yl)sulfanylpropanoic acid

3-(3-oxo-4-propan-2-ylpyrazin-2-yl)sulfanylpropanoic acid (PubChem CID 62940853) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is 3-(3-oxo-4-propan-2-ylpyrazin-2-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-(3-oxo-4-propan-2-ylpyrazin-2-yl)sulfanylpropanoic acid
PubChem CID62940853
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Name3-(3-oxo-4-propan-2-ylpyrazin-2-yl)sulfanylpropanoic acid
SMILESCC(C)n1ccnc(SCCC(=O)O)c1=O
InChIInChI=1S/C10H14N2O3S/c1-7(2)12-5-4-11-9(10(12)15)16-6-3-8(13)14/h4-5,7H,3,6H2,1-2H3,(H,13,14)
InChIKeySJXMSOOEQOSAPJ-UHFFFAOYSA-N
XLogP1.39
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(3-oxo-4-propan-2-ylpyrazin-2-yl)sulfanylpropanoic 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 3-(3-oxo-4-propan-2-ylpyrazin-2-yl)sulfanylpropanoic acid?
The IUPAC name of 3-(3-oxo-4-propan-2-ylpyrazin-2-yl)sulfanylpropanoic acid (CID 62940853) is 3-(3-oxo-4-propan-2-ylpyrazin-2-yl)sulfanylpropanoic acid.
What is the SMILES notation for 3-(3-oxo-4-propan-2-ylpyrazin-2-yl)sulfanylpropanoic acid?
The canonical SMILES for 3-(3-oxo-4-propan-2-ylpyrazin-2-yl)sulfanylpropanoic acid is CC(C)n1ccnc(SCCC(=O)O)c1=O.
What is the InChIKey of 3-(3-oxo-4-propan-2-ylpyrazin-2-yl)sulfanylpropanoic acid?
The InChIKey is SJXMSOOEQOSAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3S/c1-7(2)12-5-4-11-9(10(12)15)16-6-3-8(13)14/h4-5,7H,3,6H2,1-2H3,(H,13,14).
What are the key properties of 3-(3-oxo-4-propan-2-ylpyrazin-2-yl)sulfanylpropanoic acid?
3-(3-oxo-4-propan-2-ylpyrazin-2-yl)sulfanylpropanoic acid has a molecular weight of 242.30 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxo-4-propan-2-ylpyrazin-2-yl)sulfanylpropanoic acid is sourced from PubChem (CID 62940853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).