methyl 6-bromo-3-methylsulfanylpyrazine-2-carboxylate

C7H7BrN2O2S — CID 77230429

IUPACmethyl 6-bromo-3-methylsulfanylpyrazine-2-carboxylate
SMILESCOC(=O)c1nc(Br)cnc1SC
InChIInChI=1S/C7H7BrN2O2S/c1-12-7(11)5-6(13-2)9-3-4(8)10-5/h3H,1-2H3
InChIKeyYVZKHCPYLSKXTI-UHFFFAOYSA-N
MW263.12 g/mol
LogP1.75
Rot. Bonds2

About methyl 6-bromo-3-methylsulfanylpyrazine-2-carboxylate

methyl 6-bromo-3-methylsulfanylpyrazine-2-carboxylate (PubChem CID 77230429) has the molecular formula C7H7BrN2O2S and a molecular weight of 263.12 g/mol. Its IUPAC name is methyl 6-bromo-3-methylsulfanylpyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-3-methylsulfanylpyrazine-2-carboxylate
PubChem CID77230429
Molecular FormulaC7H7BrN2O2S
Molecular Weight263.12 g/mol
Exact Mass261.94
IUPAC Namemethyl 6-bromo-3-methylsulfanylpyrazine-2-carboxylate
SMILESCOC(=O)c1nc(Br)cnc1SC
InChIInChI=1S/C7H7BrN2O2S/c1-12-7(11)5-6(13-2)9-3-4(8)10-5/h3H,1-2H3
InChIKeyYVZKHCPYLSKXTI-UHFFFAOYSA-N
XLogP1.75
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.12
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-3-methylsulfanylpyrazine-2-carboxylate?
The IUPAC name of methyl 6-bromo-3-methylsulfanylpyrazine-2-carboxylate (CID 77230429) is methyl 6-bromo-3-methylsulfanylpyrazine-2-carboxylate.
What is the SMILES notation for methyl 6-bromo-3-methylsulfanylpyrazine-2-carboxylate?
The canonical SMILES for methyl 6-bromo-3-methylsulfanylpyrazine-2-carboxylate is COC(=O)c1nc(Br)cnc1SC.
What is the InChIKey of methyl 6-bromo-3-methylsulfanylpyrazine-2-carboxylate?
The InChIKey is YVZKHCPYLSKXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrN2O2S/c1-12-7(11)5-6(13-2)9-3-4(8)10-5/h3H,1-2H3.
What are the key properties of methyl 6-bromo-3-methylsulfanylpyrazine-2-carboxylate?
methyl 6-bromo-3-methylsulfanylpyrazine-2-carboxylate has a molecular weight of 263.12 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-3-methylsulfanylpyrazine-2-carboxylate is sourced from PubChem (CID 77230429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).