[2-(5-bromothiophen-2-yl)-2-oxoethyl] 5-methylpyrazine-2-carboxylate

C12H9BrN2O3S — CID 2645859

IUPAC[2-(5-bromothiophen-2-yl)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
SMILESCc1cnc(C(=O)OCC(=O)c2ccc(Br)s2)cn1
InChIInChI=1S/C12H9BrN2O3S/c1-7-4-15-8(5-14-7)12(17)18-6-9(16)10-2-3-11(13)19-10/h2-5H,6H2,1H3
InChIKeyDNJGOYYMKARHGL-UHFFFAOYSA-N
MW341.19 g/mol
LogP2.65
Rot. Bonds4

About [2-(5-bromothiophen-2-yl)-2-oxoethyl] 5-methylpyrazine-2-carboxylate

[2-(5-bromothiophen-2-yl)-2-oxoethyl] 5-methylpyrazine-2-carboxylate (PubChem CID 2645859) has the molecular formula C12H9BrN2O3S and a molecular weight of 341.19 g/mol. Its IUPAC name is [2-(5-bromothiophen-2-yl)-2-oxoethyl] 5-methylpyrazine-2-carboxylate.

Molecular Properties

Compound Name[2-(5-bromothiophen-2-yl)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
PubChem CID2645859
Molecular FormulaC12H9BrN2O3S
Molecular Weight341.19 g/mol
Exact Mass339.95
IUPAC Name[2-(5-bromothiophen-2-yl)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
SMILESCc1cnc(C(=O)OCC(=O)c2ccc(Br)s2)cn1
InChIInChI=1S/C12H9BrN2O3S/c1-7-4-15-8(5-14-7)12(17)18-6-9(16)10-2-3-11(13)19-10/h2-5H,6H2,1H3
InChIKeyDNJGOYYMKARHGL-UHFFFAOYSA-N
XLogP2.65
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.19
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(5-bromothiophen-2-yl)-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
The IUPAC name of [2-(5-bromothiophen-2-yl)-2-oxoethyl] 5-methylpyrazine-2-carboxylate (CID 2645859) is [2-(5-bromothiophen-2-yl)-2-oxoethyl] 5-methylpyrazine-2-carboxylate.
What is the SMILES notation for [2-(5-bromothiophen-2-yl)-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
The canonical SMILES for [2-(5-bromothiophen-2-yl)-2-oxoethyl] 5-methylpyrazine-2-carboxylate is Cc1cnc(C(=O)OCC(=O)c2ccc(Br)s2)cn1.
What is the InChIKey of [2-(5-bromothiophen-2-yl)-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
The InChIKey is DNJGOYYMKARHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O3S/c1-7-4-15-8(5-14-7)12(17)18-6-9(16)10-2-3-11(13)19-10/h2-5H,6H2,1H3.
What are the key properties of [2-(5-bromothiophen-2-yl)-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
[2-(5-bromothiophen-2-yl)-2-oxoethyl] 5-methylpyrazine-2-carboxylate has a molecular weight of 341.19 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-bromothiophen-2-yl)-2-oxoethyl] 5-methylpyrazine-2-carboxylate is sourced from PubChem (CID 2645859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).