methyl 3-bromo-6-(4-fluorophenyl)sulfanylpyrazine-2-carboxylate

C12H8BrFN2O2S — CID 86643720

IUPACmethyl 3-bromo-6-(4-fluorophenyl)sulfanylpyrazine-2-carboxylate
SMILESCOC(=O)c1nc(Sc2ccc(F)cc2)cnc1Br
InChIInChI=1S/C12H8BrFN2O2S/c1-18-12(17)10-11(13)15-6-9(16-10)19-8-4-2-7(14)3-5-8/h2-6H,1H3
InChIKeyJTLNYTCXIBHBHC-UHFFFAOYSA-N
MW343.18 g/mol
LogP3.32
Rot. Bonds3

About methyl 3-bromo-6-(4-fluorophenyl)sulfanylpyrazine-2-carboxylate

methyl 3-bromo-6-(4-fluorophenyl)sulfanylpyrazine-2-carboxylate (PubChem CID 86643720) has the molecular formula C12H8BrFN2O2S and a molecular weight of 343.18 g/mol. Its IUPAC name is methyl 3-bromo-6-(4-fluorophenyl)sulfanylpyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-bromo-6-(4-fluorophenyl)sulfanylpyrazine-2-carboxylate
PubChem CID86643720
Molecular FormulaC12H8BrFN2O2S
Molecular Weight343.18 g/mol
Exact Mass341.95
IUPAC Namemethyl 3-bromo-6-(4-fluorophenyl)sulfanylpyrazine-2-carboxylate
SMILESCOC(=O)c1nc(Sc2ccc(F)cc2)cnc1Br
InChIInChI=1S/C12H8BrFN2O2S/c1-18-12(17)10-11(13)15-6-9(16-10)19-8-4-2-7(14)3-5-8/h2-6H,1H3
InChIKeyJTLNYTCXIBHBHC-UHFFFAOYSA-N
XLogP3.32
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.18
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-6-(4-fluorophenyl)sulfanylpyrazine-2-carboxylate?
The IUPAC name of methyl 3-bromo-6-(4-fluorophenyl)sulfanylpyrazine-2-carboxylate (CID 86643720) is methyl 3-bromo-6-(4-fluorophenyl)sulfanylpyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-bromo-6-(4-fluorophenyl)sulfanylpyrazine-2-carboxylate?
The canonical SMILES for methyl 3-bromo-6-(4-fluorophenyl)sulfanylpyrazine-2-carboxylate is COC(=O)c1nc(Sc2ccc(F)cc2)cnc1Br.
What is the InChIKey of methyl 3-bromo-6-(4-fluorophenyl)sulfanylpyrazine-2-carboxylate?
The InChIKey is JTLNYTCXIBHBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrFN2O2S/c1-18-12(17)10-11(13)15-6-9(16-10)19-8-4-2-7(14)3-5-8/h2-6H,1H3.
What are the key properties of methyl 3-bromo-6-(4-fluorophenyl)sulfanylpyrazine-2-carboxylate?
methyl 3-bromo-6-(4-fluorophenyl)sulfanylpyrazine-2-carboxylate has a molecular weight of 343.18 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-6-(4-fluorophenyl)sulfanylpyrazine-2-carboxylate is sourced from PubChem (CID 86643720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).