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

C11H16N2O3S — CID 105354979

IUPAC2-(3-oxo-4-propan-2-ylpyrazin-2-yl)sulfanylbutanoic acid
SMILESCCC(Sc1nccn(C(C)C)c1=O)C(=O)O
InChIInChI=1S/C11H16N2O3S/c1-4-8(11(15)16)17-9-10(14)13(7(2)3)6-5-12-9/h5-8H,4H2,1-3H3,(H,15,16)
InChIKeyVBCCDQDPTUZYBI-UHFFFAOYSA-N
MW256.33 g/mol
LogP1.78
Rot. Bonds5

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

2-(3-oxo-4-propan-2-ylpyrazin-2-yl)sulfanylbutanoic acid (PubChem CID 105354979) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 2-(3-oxo-4-propan-2-ylpyrazin-2-yl)sulfanylbutanoic acid.

Molecular Properties

Compound Name2-(3-oxo-4-propan-2-ylpyrazin-2-yl)sulfanylbutanoic acid
PubChem CID105354979
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name2-(3-oxo-4-propan-2-ylpyrazin-2-yl)sulfanylbutanoic acid
SMILESCCC(Sc1nccn(C(C)C)c1=O)C(=O)O
InChIInChI=1S/C11H16N2O3S/c1-4-8(11(15)16)17-9-10(14)13(7(2)3)6-5-12-9/h5-8H,4H2,1-3H3,(H,15,16)
InChIKeyVBCCDQDPTUZYBI-UHFFFAOYSA-N
XLogP1.78
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 51.78
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)sulfanylbutanoic acid?
The IUPAC name of 2-(3-oxo-4-propan-2-ylpyrazin-2-yl)sulfanylbutanoic acid (CID 105354979) is 2-(3-oxo-4-propan-2-ylpyrazin-2-yl)sulfanylbutanoic acid.
What is the SMILES notation for 2-(3-oxo-4-propan-2-ylpyrazin-2-yl)sulfanylbutanoic acid?
The canonical SMILES for 2-(3-oxo-4-propan-2-ylpyrazin-2-yl)sulfanylbutanoic acid is CCC(Sc1nccn(C(C)C)c1=O)C(=O)O.
What is the InChIKey of 2-(3-oxo-4-propan-2-ylpyrazin-2-yl)sulfanylbutanoic acid?
The InChIKey is VBCCDQDPTUZYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-4-8(11(15)16)17-9-10(14)13(7(2)3)6-5-12-9/h5-8H,4H2,1-3H3,(H,15,16).
What are the key properties of 2-(3-oxo-4-propan-2-ylpyrazin-2-yl)sulfanylbutanoic acid?
2-(3-oxo-4-propan-2-ylpyrazin-2-yl)sulfanylbutanoic acid has a molecular weight of 256.33 g/mol, XLogP of 1.78, 5 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)sulfanylbutanoic acid is sourced from PubChem (CID 105354979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).