methyl 6-(2-chlorophenyl)sulfanylpyrazine-2-carboxylate

C12H9ClN2O2S — CID 66451749

IUPACmethyl 6-(2-chlorophenyl)sulfanylpyrazine-2-carboxylate
SMILESCOC(=O)c1cncc(Sc2ccccc2Cl)n1
InChIInChI=1S/C12H9ClN2O2S/c1-17-12(16)9-6-14-7-11(15-9)18-10-5-3-2-4-8(10)13/h2-7H,1H3
InChIKeyHSTIOPCWCSWVNC-UHFFFAOYSA-N
MW280.74 g/mol
LogP3.07
Rot. Bonds3

About methyl 6-(2-chlorophenyl)sulfanylpyrazine-2-carboxylate

methyl 6-(2-chlorophenyl)sulfanylpyrazine-2-carboxylate (PubChem CID 66451749) has the molecular formula C12H9ClN2O2S and a molecular weight of 280.74 g/mol. Its IUPAC name is methyl 6-(2-chlorophenyl)sulfanylpyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(2-chlorophenyl)sulfanylpyrazine-2-carboxylate
PubChem CID66451749
Molecular FormulaC12H9ClN2O2S
Molecular Weight280.74 g/mol
Exact Mass280.01
IUPAC Namemethyl 6-(2-chlorophenyl)sulfanylpyrazine-2-carboxylate
SMILESCOC(=O)c1cncc(Sc2ccccc2Cl)n1
InChIInChI=1S/C12H9ClN2O2S/c1-17-12(16)9-6-14-7-11(15-9)18-10-5-3-2-4-8(10)13/h2-7H,1H3
InChIKeyHSTIOPCWCSWVNC-UHFFFAOYSA-N
XLogP3.07
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.74
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 6-(4-chlorophenyl)sulfanylpyrazine-2-carboxylate
CID 66452135
methyl 6-(4-methoxyphenyl)sulfanylpyrazine-2-carboxylate
CID 66449986
methyl 6-(3-bromophenyl)sulfanylpyrazine-2-carboxylate
CID 66450002
6-(2-chlorophenyl)sulfanylpyrazin-2-amine
CID 80646915
methyl 6-[(3-bromo-2-pyridinyl)sulfanyl]pyrazine-2-carboxylate
CID 66449217
3-(6-methoxycarbonylpyrazin-2-yl)sulfanylbenzoic acid
CID 66456271
6-(6-methoxycarbonylpyrazin-2-yl)sulfanylpyridine-3-carboxylic acid
CID 66455882
methyl 6-[(2-methylphenyl)methylsulfanyl]pyrazine-2-carboxylate
CID 66449412
methyl 6-(3-chloro-2-methylpropyl)sulfanylpyrazine-2-carboxylate
CID 66456341
methyl 6-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]pyrazine-2-carboxylate
CID 66451373
methyl 2-[(2-chlorophenyl)sulfanylmethyl]-1,3-thiazole-4-carboxylate
CID 113306479
methyl 6-(2-methylsulfanylphenoxy)pyrazine-2-carboxylate
CID 66458680

Frequently Asked Questions

What is the IUPAC name of methyl 6-(2-chlorophenyl)sulfanylpyrazine-2-carboxylate?
The IUPAC name of methyl 6-(2-chlorophenyl)sulfanylpyrazine-2-carboxylate (CID 66451749) is methyl 6-(2-chlorophenyl)sulfanylpyrazine-2-carboxylate.
What is the SMILES notation for methyl 6-(2-chlorophenyl)sulfanylpyrazine-2-carboxylate?
The canonical SMILES for methyl 6-(2-chlorophenyl)sulfanylpyrazine-2-carboxylate is COC(=O)c1cncc(Sc2ccccc2Cl)n1.
What is the InChIKey of methyl 6-(2-chlorophenyl)sulfanylpyrazine-2-carboxylate?
The InChIKey is HSTIOPCWCSWVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O2S/c1-17-12(16)9-6-14-7-11(15-9)18-10-5-3-2-4-8(10)13/h2-7H,1H3.
What are the key properties of methyl 6-(2-chlorophenyl)sulfanylpyrazine-2-carboxylate?
methyl 6-(2-chlorophenyl)sulfanylpyrazine-2-carboxylate has a molecular weight of 280.74 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2-chlorophenyl)sulfanylpyrazine-2-carboxylate is sourced from PubChem (CID 66451749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).