2-(6-methoxycarbonylpyrazin-2-yl)sulfanylbutanoic acid

C10H12N2O4S — CID 105354909

IUPAC2-(6-methoxycarbonylpyrazin-2-yl)sulfanylbutanoic acid
SMILESCCC(Sc1cncc(C(=O)OC)n1)C(=O)O
InChIInChI=1S/C10H12N2O4S/c1-3-7(9(13)14)17-8-5-11-4-6(12-8)10(15)16-2/h4-5,7H,3H2,1-2H3,(H,13,14)
InChIKeyDYUPZDSDNAWJKM-UHFFFAOYSA-N
MW256.28 g/mol
LogP1.22
Rot. Bonds5

About 2-(6-methoxycarbonylpyrazin-2-yl)sulfanylbutanoic acid

2-(6-methoxycarbonylpyrazin-2-yl)sulfanylbutanoic acid (PubChem CID 105354909) has the molecular formula C10H12N2O4S and a molecular weight of 256.28 g/mol. Its IUPAC name is 2-(6-methoxycarbonylpyrazin-2-yl)sulfanylbutanoic acid.

Molecular Properties

Compound Name2-(6-methoxycarbonylpyrazin-2-yl)sulfanylbutanoic acid
PubChem CID105354909
Molecular FormulaC10H12N2O4S
Molecular Weight256.28 g/mol
Exact Mass256.05
IUPAC Name2-(6-methoxycarbonylpyrazin-2-yl)sulfanylbutanoic acid
SMILESCCC(Sc1cncc(C(=O)OC)n1)C(=O)O
InChIInChI=1S/C10H12N2O4S/c1-3-7(9(13)14)17-8-5-11-4-6(12-8)10(15)16-2/h4-5,7H,3H2,1-2H3,(H,13,14)
InChIKeyDYUPZDSDNAWJKM-UHFFFAOYSA-N
XLogP1.22
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 6-(3-chloro-2-methylpropyl)sulfanylpyrazine-2-carboxylate
CID 66456341
methyl 6-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylpyrazine-2-carboxylate
CID 114233017
2-[(6-methoxycarbonylpyrazin-2-yl)amino]pentanoic acid
CID 66454589
methyl 6-(4-chlorophenyl)sulfanylpyrazine-2-carboxylate
CID 66452135
methyl 6-(4-methoxyphenyl)sulfanylpyrazine-2-carboxylate
CID 66449986
methyl 6-(2-chlorophenyl)sulfanylpyrazine-2-carboxylate
CID 66451749
6-(6-methoxycarbonylpyrazin-2-yl)sulfanylpyridine-3-carboxylic acid
CID 66455882
methyl 6-(aminomethyl)pyrazine-2-carboxylate
CID 58009434
methyl 6-[(2-methylphenyl)methylsulfanyl]pyrazine-2-carboxylate
CID 66449412
methyl 6-bromopyrazine-2-carboxylate
CID 52988070
methyl 6-[(3-bromo-2-pyridinyl)sulfanyl]pyrazine-2-carboxylate
CID 66449217
3-(6-methoxycarbonylpyrazin-2-yl)sulfanylbenzoic acid
CID 66456271

Frequently Asked Questions

What is the IUPAC name of 2-(6-methoxycarbonylpyrazin-2-yl)sulfanylbutanoic acid?
The IUPAC name of 2-(6-methoxycarbonylpyrazin-2-yl)sulfanylbutanoic acid (CID 105354909) is 2-(6-methoxycarbonylpyrazin-2-yl)sulfanylbutanoic acid.
What is the SMILES notation for 2-(6-methoxycarbonylpyrazin-2-yl)sulfanylbutanoic acid?
The canonical SMILES for 2-(6-methoxycarbonylpyrazin-2-yl)sulfanylbutanoic acid is CCC(Sc1cncc(C(=O)OC)n1)C(=O)O.
What is the InChIKey of 2-(6-methoxycarbonylpyrazin-2-yl)sulfanylbutanoic acid?
The InChIKey is DYUPZDSDNAWJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4S/c1-3-7(9(13)14)17-8-5-11-4-6(12-8)10(15)16-2/h4-5,7H,3H2,1-2H3,(H,13,14).
What are the key properties of 2-(6-methoxycarbonylpyrazin-2-yl)sulfanylbutanoic acid?
2-(6-methoxycarbonylpyrazin-2-yl)sulfanylbutanoic acid has a molecular weight of 256.28 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methoxycarbonylpyrazin-2-yl)sulfanylbutanoic acid is sourced from PubChem (CID 105354909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).