5-(2-methoxy-2-oxoethyl)sulfanylpyrazine-2-carboxylic acid

C8H8N2O4S — CID 107372609

IUPAC5-(2-methoxy-2-oxoethyl)sulfanylpyrazine-2-carboxylic acid
SMILESCOC(=O)CSc1cnc(C(=O)O)cn1
InChIInChI=1S/C8H8N2O4S/c1-14-7(11)4-15-6-3-9-5(2-10-6)8(12)13/h2-3H,4H2,1H3,(H,12,13)
InChIKeyNBVZDUHCZJLBLC-UHFFFAOYSA-N
MW228.23 g/mol
LogP0.44
Rot. Bonds4

About 5-(2-methoxy-2-oxoethyl)sulfanylpyrazine-2-carboxylic acid

5-(2-methoxy-2-oxoethyl)sulfanylpyrazine-2-carboxylic acid (PubChem CID 107372609) has the molecular formula C8H8N2O4S and a molecular weight of 228.23 g/mol. Its IUPAC name is 5-(2-methoxy-2-oxoethyl)sulfanylpyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-(2-methoxy-2-oxoethyl)sulfanylpyrazine-2-carboxylic acid
PubChem CID107372609
Molecular FormulaC8H8N2O4S
Molecular Weight228.23 g/mol
Exact Mass228.02
IUPAC Name5-(2-methoxy-2-oxoethyl)sulfanylpyrazine-2-carboxylic acid
SMILESCOC(=O)CSc1cnc(C(=O)O)cn1
InChIInChI=1S/C8H8N2O4S/c1-14-7(11)4-15-6-3-9-5(2-10-6)8(12)13/h2-3H,4H2,1H3,(H,12,13)
InChIKeyNBVZDUHCZJLBLC-UHFFFAOYSA-N
XLogP0.44
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.23
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxy-2-oxoethyl)sulfanylpyrazine-2-carboxylic acid?
The IUPAC name of 5-(2-methoxy-2-oxoethyl)sulfanylpyrazine-2-carboxylic acid (CID 107372609) is 5-(2-methoxy-2-oxoethyl)sulfanylpyrazine-2-carboxylic acid.
What is the SMILES notation for 5-(2-methoxy-2-oxoethyl)sulfanylpyrazine-2-carboxylic acid?
The canonical SMILES for 5-(2-methoxy-2-oxoethyl)sulfanylpyrazine-2-carboxylic acid is COC(=O)CSc1cnc(C(=O)O)cn1.
What is the InChIKey of 5-(2-methoxy-2-oxoethyl)sulfanylpyrazine-2-carboxylic acid?
The InChIKey is NBVZDUHCZJLBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O4S/c1-14-7(11)4-15-6-3-9-5(2-10-6)8(12)13/h2-3H,4H2,1H3,(H,12,13).
What are the key properties of 5-(2-methoxy-2-oxoethyl)sulfanylpyrazine-2-carboxylic acid?
5-(2-methoxy-2-oxoethyl)sulfanylpyrazine-2-carboxylic acid has a molecular weight of 228.23 g/mol, XLogP of 0.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxy-2-oxoethyl)sulfanylpyrazine-2-carboxylic acid is sourced from PubChem (CID 107372609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).