methyl 6-[(2-methylphenyl)methylsulfanyl]pyrazine-2-carboxylate

C14H14N2O2S — CID 66449412

IUPACmethyl 6-[(2-methylphenyl)methylsulfanyl]pyrazine-2-carboxylate
SMILESCOC(=O)c1cncc(SCc2ccccc2C)n1
InChIInChI=1S/C14H14N2O2S/c1-10-5-3-4-6-11(10)9-19-13-8-15-7-12(16-13)14(17)18-2/h3-8H,9H2,1-2H3
InChIKeyDQFNJQJIPABAEM-UHFFFAOYSA-N
MW274.35 g/mol
LogP2.86
Rot. Bonds4

About methyl 6-[(2-methylphenyl)methylsulfanyl]pyrazine-2-carboxylate

methyl 6-[(2-methylphenyl)methylsulfanyl]pyrazine-2-carboxylate (PubChem CID 66449412) has the molecular formula C14H14N2O2S and a molecular weight of 274.35 g/mol. Its IUPAC name is methyl 6-[(2-methylphenyl)methylsulfanyl]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(2-methylphenyl)methylsulfanyl]pyrazine-2-carboxylate
PubChem CID66449412
Molecular FormulaC14H14N2O2S
Molecular Weight274.35 g/mol
Exact Mass274.08
IUPAC Namemethyl 6-[(2-methylphenyl)methylsulfanyl]pyrazine-2-carboxylate
SMILESCOC(=O)c1cncc(SCc2ccccc2C)n1
InChIInChI=1S/C14H14N2O2S/c1-10-5-3-4-6-11(10)9-19-13-8-15-7-12(16-13)14(17)18-2/h3-8H,9H2,1-2H3
InChIKeyDQFNJQJIPABAEM-UHFFFAOYSA-N
XLogP2.86
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 6-[2-(2-methylphenyl)ethylamino]pyrazine-2-carboxylate
CID 79749113
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
methyl 6-(2-chlorophenyl)sulfanylpyrazine-2-carboxylate
CID 66451749
methyl 6-(4-methoxyphenyl)sulfanylpyrazine-2-carboxylate
CID 66449986
methyl 2-amino-3-[(2-methylphenyl)methylsulfanyl]benzoate
CID 115547596
methyl 6-(3-bromophenyl)sulfanylpyrazine-2-carboxylate
CID 66450002
2-(6-methoxycarbonylpyrazin-2-yl)sulfanylbutanoic acid
CID 105354909
methyl 2-[2-(2-methylphenyl)ethyl]benzoate
CID 118040129
3-(6-methoxycarbonylpyrazin-2-yl)sulfanylbenzoic acid
CID 66456271
methyl 6-[(3-bromo-2-pyridinyl)sulfanyl]pyrazine-2-carboxylate
CID 66449217
methyl 6-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]pyrazine-2-carboxylate
CID 66451373

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(2-methylphenyl)methylsulfanyl]pyrazine-2-carboxylate?
The IUPAC name of methyl 6-[(2-methylphenyl)methylsulfanyl]pyrazine-2-carboxylate (CID 66449412) is methyl 6-[(2-methylphenyl)methylsulfanyl]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 6-[(2-methylphenyl)methylsulfanyl]pyrazine-2-carboxylate?
The canonical SMILES for methyl 6-[(2-methylphenyl)methylsulfanyl]pyrazine-2-carboxylate is COC(=O)c1cncc(SCc2ccccc2C)n1.
What is the InChIKey of methyl 6-[(2-methylphenyl)methylsulfanyl]pyrazine-2-carboxylate?
The InChIKey is DQFNJQJIPABAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S/c1-10-5-3-4-6-11(10)9-19-13-8-15-7-12(16-13)14(17)18-2/h3-8H,9H2,1-2H3.
What are the key properties of methyl 6-[(2-methylphenyl)methylsulfanyl]pyrazine-2-carboxylate?
methyl 6-[(2-methylphenyl)methylsulfanyl]pyrazine-2-carboxylate has a molecular weight of 274.35 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(2-methylphenyl)methylsulfanyl]pyrazine-2-carboxylate is sourced from PubChem (CID 66449412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).