2-(4-methyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid

C8H10N2O3S — CID 62938680

IUPAC2-(4-methyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid
SMILESCC(Sc1nccn(C)c1=O)C(=O)O
InChIInChI=1S/C8H10N2O3S/c1-5(8(12)13)14-6-7(11)10(2)4-3-9-6/h3-5H,1-2H3,(H,12,13)
InChIKeyNDVVSDBUYLPGIV-UHFFFAOYSA-N
MW214.25 g/mol
LogP0.35
Rot. Bonds3

About 2-(4-methyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid

2-(4-methyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid (PubChem CID 62938680) has the molecular formula C8H10N2O3S and a molecular weight of 214.25 g/mol. Its IUPAC name is 2-(4-methyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-(4-methyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid
PubChem CID62938680
Molecular FormulaC8H10N2O3S
Molecular Weight214.25 g/mol
Exact Mass214.04
IUPAC Name2-(4-methyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid
SMILESCC(Sc1nccn(C)c1=O)C(=O)O
InChIInChI=1S/C8H10N2O3S/c1-5(8(12)13)14-6-7(11)10(2)4-3-9-6/h3-5H,1-2H3,(H,12,13)
InChIKeyNDVVSDBUYLPGIV-UHFFFAOYSA-N
XLogP0.35
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.25
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid?
The IUPAC name of 2-(4-methyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid (CID 62938680) is 2-(4-methyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid.
What is the SMILES notation for 2-(4-methyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid?
The canonical SMILES for 2-(4-methyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid is CC(Sc1nccn(C)c1=O)C(=O)O.
What is the InChIKey of 2-(4-methyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid?
The InChIKey is NDVVSDBUYLPGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3S/c1-5(8(12)13)14-6-7(11)10(2)4-3-9-6/h3-5H,1-2H3,(H,12,13).
What are the key properties of 2-(4-methyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid?
2-(4-methyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid has a molecular weight of 214.25 g/mol, XLogP of 0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid is sourced from PubChem (CID 62938680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).