methyl 5-phenylsulfanylpyrazine-2-carboxylate

C12H10N2O2S — CID 103772075

IUPACmethyl 5-phenylsulfanylpyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(Sc2ccccc2)cn1
InChIInChI=1S/C12H10N2O2S/c1-16-12(15)10-7-14-11(8-13-10)17-9-5-3-2-4-6-9/h2-8H,1H3
InChIKeyLGYPUMLVFOBUQG-UHFFFAOYSA-N
MW246.29 g/mol
LogP2.41
Rot. Bonds3

About methyl 5-phenylsulfanylpyrazine-2-carboxylate

methyl 5-phenylsulfanylpyrazine-2-carboxylate (PubChem CID 103772075) has the molecular formula C12H10N2O2S and a molecular weight of 246.29 g/mol. Its IUPAC name is methyl 5-phenylsulfanylpyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-phenylsulfanylpyrazine-2-carboxylate
PubChem CID103772075
Molecular FormulaC12H10N2O2S
Molecular Weight246.29 g/mol
Exact Mass246.05
IUPAC Namemethyl 5-phenylsulfanylpyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(Sc2ccccc2)cn1
InChIInChI=1S/C12H10N2O2S/c1-16-12(15)10-7-14-11(8-13-10)17-9-5-3-2-4-6-9/h2-8H,1H3
InChIKeyLGYPUMLVFOBUQG-UHFFFAOYSA-N
XLogP2.41
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 6-phenylsulfanylpyridine-3-carboxylate
CID 54238786
methyl 5-(1,3-thiazol-2-ylsulfanyl)pyrazine-2-carboxylate
CID 103772195
3-(6-methoxycarbonylpyrazin-2-yl)sulfanylbenzoic acid
CID 66456271
methyl 5-chloropyridine-2-carboxylate
CID 11298216
methyl 6-(4-methoxyphenyl)sulfanylpyrazine-2-carboxylate
CID 66449986
methyl 5-(1,3-dihydroisoindol-2-yl)pyrazine-2-carboxylate
CID 114059785
methyl 6-(4-chlorophenyl)sulfanylpyrazine-2-carboxylate
CID 66452135
ethane;methyl isoquinoline-3-carboxylate
CID 123724655
methyl 5-(6-methoxycarbonyl-3-pyridinyl)pyridine-2-carboxylate
CID 46738787
methyl 4-(4-phenylphenyl)pyridine-2-carboxylate
CID 70853401
methyl 6-(3-bromophenyl)sulfanylpyrazine-2-carboxylate
CID 66450002
methyl 5-(4-chlorophenoxy)pyrazine-2-carboxylate
CID 114059645

Frequently Asked Questions

What is the IUPAC name of methyl 5-phenylsulfanylpyrazine-2-carboxylate?
The IUPAC name of methyl 5-phenylsulfanylpyrazine-2-carboxylate (CID 103772075) is methyl 5-phenylsulfanylpyrazine-2-carboxylate.
What is the SMILES notation for methyl 5-phenylsulfanylpyrazine-2-carboxylate?
The canonical SMILES for methyl 5-phenylsulfanylpyrazine-2-carboxylate is COC(=O)c1cnc(Sc2ccccc2)cn1.
What is the InChIKey of methyl 5-phenylsulfanylpyrazine-2-carboxylate?
The InChIKey is LGYPUMLVFOBUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2S/c1-16-12(15)10-7-14-11(8-13-10)17-9-5-3-2-4-6-9/h2-8H,1H3.
What are the key properties of methyl 5-phenylsulfanylpyrazine-2-carboxylate?
methyl 5-phenylsulfanylpyrazine-2-carboxylate has a molecular weight of 246.29 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-phenylsulfanylpyrazine-2-carboxylate is sourced from PubChem (CID 103772075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).