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

C9H12N2O3S — CID 62940855

IUPAC3-(4-ethyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid
SMILESCCn1ccnc(SCCC(=O)O)c1=O
InChIInChI=1S/C9H12N2O3S/c1-2-11-5-4-10-8(9(11)14)15-6-3-7(12)13/h4-5H,2-3,6H2,1H3,(H,12,13)
InChIKeyQIHIQGIDRFRMDE-UHFFFAOYSA-N
MW228.27 g/mol
LogP0.83
Rot. Bonds5

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

3-(4-ethyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid (PubChem CID 62940855) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is 3-(4-ethyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-(4-ethyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid
PubChem CID62940855
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Name3-(4-ethyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid
SMILESCCn1ccnc(SCCC(=O)O)c1=O
InChIInChI=1S/C9H12N2O3S/c1-2-11-5-4-10-8(9(11)14)15-6-3-7(12)13/h4-5H,2-3,6H2,1H3,(H,12,13)
InChIKeyQIHIQGIDRFRMDE-UHFFFAOYSA-N
XLogP0.83
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid?
The IUPAC name of 3-(4-ethyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid (CID 62940855) is 3-(4-ethyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid.
What is the SMILES notation for 3-(4-ethyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid?
The canonical SMILES for 3-(4-ethyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid is CCn1ccnc(SCCC(=O)O)c1=O.
What is the InChIKey of 3-(4-ethyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid?
The InChIKey is QIHIQGIDRFRMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S/c1-2-11-5-4-10-8(9(11)14)15-6-3-7(12)13/h4-5H,2-3,6H2,1H3,(H,12,13).
What are the key properties of 3-(4-ethyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid?
3-(4-ethyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid has a molecular weight of 228.27 g/mol, XLogP of 0.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid is sourced from PubChem (CID 62940855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).