2-(4-cyclopropyl-3-oxopyrazin-2-yl)sulfanylbutanoic acid

C11H14N2O3S — CID 105354918

IUPAC2-(4-cyclopropyl-3-oxopyrazin-2-yl)sulfanylbutanoic acid
SMILESCCC(Sc1nccn(C2CC2)c1=O)C(=O)O
InChIInChI=1S/C11H14N2O3S/c1-2-8(11(15)16)17-9-10(14)13(6-5-12-9)7-3-4-7/h5-8H,2-4H2,1H3,(H,15,16)
InChIKeyBEPJQHKAIGBVSZ-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.53
Rot. Bonds5

About 2-(4-cyclopropyl-3-oxopyrazin-2-yl)sulfanylbutanoic acid

2-(4-cyclopropyl-3-oxopyrazin-2-yl)sulfanylbutanoic acid (PubChem CID 105354918) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is 2-(4-cyclopropyl-3-oxopyrazin-2-yl)sulfanylbutanoic acid.

Molecular Properties

Compound Name2-(4-cyclopropyl-3-oxopyrazin-2-yl)sulfanylbutanoic acid
PubChem CID105354918
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Name2-(4-cyclopropyl-3-oxopyrazin-2-yl)sulfanylbutanoic acid
SMILESCCC(Sc1nccn(C2CC2)c1=O)C(=O)O
InChIInChI=1S/C11H14N2O3S/c1-2-8(11(15)16)17-9-10(14)13(6-5-12-9)7-3-4-7/h5-8H,2-4H2,1H3,(H,15,16)
InChIKeyBEPJQHKAIGBVSZ-UHFFFAOYSA-N
XLogP1.53
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropyl-3-oxopyrazin-2-yl)sulfanylbutanoic acid?
The IUPAC name of 2-(4-cyclopropyl-3-oxopyrazin-2-yl)sulfanylbutanoic acid (CID 105354918) is 2-(4-cyclopropyl-3-oxopyrazin-2-yl)sulfanylbutanoic acid.
What is the SMILES notation for 2-(4-cyclopropyl-3-oxopyrazin-2-yl)sulfanylbutanoic acid?
The canonical SMILES for 2-(4-cyclopropyl-3-oxopyrazin-2-yl)sulfanylbutanoic acid is CCC(Sc1nccn(C2CC2)c1=O)C(=O)O.
What is the InChIKey of 2-(4-cyclopropyl-3-oxopyrazin-2-yl)sulfanylbutanoic acid?
The InChIKey is BEPJQHKAIGBVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3S/c1-2-8(11(15)16)17-9-10(14)13(6-5-12-9)7-3-4-7/h5-8H,2-4H2,1H3,(H,15,16).
What are the key properties of 2-(4-cyclopropyl-3-oxopyrazin-2-yl)sulfanylbutanoic acid?
2-(4-cyclopropyl-3-oxopyrazin-2-yl)sulfanylbutanoic acid has a molecular weight of 254.31 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropyl-3-oxopyrazin-2-yl)sulfanylbutanoic acid is sourced from PubChem (CID 105354918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).