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

C10H14N2O3S — CID 62941036

IUPAC2-(3-oxo-4-propan-2-ylpyrazin-2-yl)sulfanylpropanoic acid
SMILESCC(Sc1nccn(C(C)C)c1=O)C(=O)O
InChIInChI=1S/C10H14N2O3S/c1-6(2)12-5-4-11-8(9(12)13)16-7(3)10(14)15/h4-7H,1-3H3,(H,14,15)
InChIKeyHJVVFUMQUZOJQG-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.39
Rot. Bonds4

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

2-(3-oxo-4-propan-2-ylpyrazin-2-yl)sulfanylpropanoic acid (PubChem CID 62941036) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is 2-(3-oxo-4-propan-2-ylpyrazin-2-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-(3-oxo-4-propan-2-ylpyrazin-2-yl)sulfanylpropanoic acid
PubChem CID62941036
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Name2-(3-oxo-4-propan-2-ylpyrazin-2-yl)sulfanylpropanoic acid
SMILESCC(Sc1nccn(C(C)C)c1=O)C(=O)O
InChIInChI=1S/C10H14N2O3S/c1-6(2)12-5-4-11-8(9(12)13)16-7(3)10(14)15/h4-7H,1-3H3,(H,14,15)
InChIKeyHJVVFUMQUZOJQG-UHFFFAOYSA-N
XLogP1.39
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-4-propan-2-ylpyrazin-2-yl)sulfanylpropanoic acid?
The IUPAC name of 2-(3-oxo-4-propan-2-ylpyrazin-2-yl)sulfanylpropanoic acid (CID 62941036) is 2-(3-oxo-4-propan-2-ylpyrazin-2-yl)sulfanylpropanoic acid.
What is the SMILES notation for 2-(3-oxo-4-propan-2-ylpyrazin-2-yl)sulfanylpropanoic acid?
The canonical SMILES for 2-(3-oxo-4-propan-2-ylpyrazin-2-yl)sulfanylpropanoic acid is CC(Sc1nccn(C(C)C)c1=O)C(=O)O.
What is the InChIKey of 2-(3-oxo-4-propan-2-ylpyrazin-2-yl)sulfanylpropanoic acid?
The InChIKey is HJVVFUMQUZOJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3S/c1-6(2)12-5-4-11-8(9(12)13)16-7(3)10(14)15/h4-7H,1-3H3,(H,14,15).
What are the key properties of 2-(3-oxo-4-propan-2-ylpyrazin-2-yl)sulfanylpropanoic acid?
2-(3-oxo-4-propan-2-ylpyrazin-2-yl)sulfanylpropanoic acid has a molecular weight of 242.30 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-4-propan-2-ylpyrazin-2-yl)sulfanylpropanoic acid is sourced from PubChem (CID 62941036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).