methyl 6-(4-methoxyphenyl)sulfanylpyrazine-2-carboxylate

C13H12N2O3S — CID 66449986

IUPACmethyl 6-(4-methoxyphenyl)sulfanylpyrazine-2-carboxylate
SMILESCOC(=O)c1cncc(Sc2ccc(OC)cc2)n1
InChIInChI=1S/C13H12N2O3S/c1-17-9-3-5-10(6-4-9)19-12-8-14-7-11(15-12)13(16)18-2/h3-8H,1-2H3
InChIKeyAVMMNASFDXFWNM-UHFFFAOYSA-N
MW276.32 g/mol
LogP2.42
Rot. Bonds4

About methyl 6-(4-methoxyphenyl)sulfanylpyrazine-2-carboxylate

methyl 6-(4-methoxyphenyl)sulfanylpyrazine-2-carboxylate (PubChem CID 66449986) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is methyl 6-(4-methoxyphenyl)sulfanylpyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(4-methoxyphenyl)sulfanylpyrazine-2-carboxylate
PubChem CID66449986
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC Namemethyl 6-(4-methoxyphenyl)sulfanylpyrazine-2-carboxylate
SMILESCOC(=O)c1cncc(Sc2ccc(OC)cc2)n1
InChIInChI=1S/C13H12N2O3S/c1-17-9-3-5-10(6-4-9)19-12-8-14-7-11(15-12)13(16)18-2/h3-8H,1-2H3
InChIKeyAVMMNASFDXFWNM-UHFFFAOYSA-N
XLogP2.42
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(4-methoxyphenyl)sulfanylpyrazine-2-carboxylate?
The IUPAC name of methyl 6-(4-methoxyphenyl)sulfanylpyrazine-2-carboxylate (CID 66449986) is methyl 6-(4-methoxyphenyl)sulfanylpyrazine-2-carboxylate.
What is the SMILES notation for methyl 6-(4-methoxyphenyl)sulfanylpyrazine-2-carboxylate?
The canonical SMILES for methyl 6-(4-methoxyphenyl)sulfanylpyrazine-2-carboxylate is COC(=O)c1cncc(Sc2ccc(OC)cc2)n1.
What is the InChIKey of methyl 6-(4-methoxyphenyl)sulfanylpyrazine-2-carboxylate?
The InChIKey is AVMMNASFDXFWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S/c1-17-9-3-5-10(6-4-9)19-12-8-14-7-11(15-12)13(16)18-2/h3-8H,1-2H3.
What are the key properties of methyl 6-(4-methoxyphenyl)sulfanylpyrazine-2-carboxylate?
methyl 6-(4-methoxyphenyl)sulfanylpyrazine-2-carboxylate has a molecular weight of 276.32 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(4-methoxyphenyl)sulfanylpyrazine-2-carboxylate is sourced from PubChem (CID 66449986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).