4-bromo-3-(carboxymethoxy)-5-pyridin-4-ylthiophene-2-carboxylic acid

C12H8BrNO5S — CID 68833040

IUPAC4-bromo-3-(carboxymethoxy)-5-pyridin-4-ylthiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc(-c2ccncc2)c1Br
InChIInChI=1S/C12H8BrNO5S/c13-8-9(19-5-7(15)16)11(12(17)18)20-10(8)6-1-3-14-4-2-6/h1-4H,5H2,(H,15,16)(H,17,18)
InChIKeyHTFWOOGSKHBKCN-UHFFFAOYSA-N
MW358.17 g/mol
LogP2.73
Rot. Bonds5

About 4-bromo-3-(carboxymethoxy)-5-pyridin-4-ylthiophene-2-carboxylic acid

4-bromo-3-(carboxymethoxy)-5-pyridin-4-ylthiophene-2-carboxylic acid (PubChem CID 68833040) has the molecular formula C12H8BrNO5S and a molecular weight of 358.17 g/mol. Its IUPAC name is 4-bromo-3-(carboxymethoxy)-5-pyridin-4-ylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-3-(carboxymethoxy)-5-pyridin-4-ylthiophene-2-carboxylic acid
PubChem CID68833040
Molecular FormulaC12H8BrNO5S
Molecular Weight358.17 g/mol
Exact Mass356.93
IUPAC Name4-bromo-3-(carboxymethoxy)-5-pyridin-4-ylthiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc(-c2ccncc2)c1Br
InChIInChI=1S/C12H8BrNO5S/c13-8-9(19-5-7(15)16)11(12(17)18)20-10(8)6-1-3-14-4-2-6/h1-4H,5H2,(H,15,16)(H,17,18)
InChIKeyHTFWOOGSKHBKCN-UHFFFAOYSA-N
XLogP2.73
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.17
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(carboxymethoxy)-5-pyridin-4-ylthiophene-2-carboxylic acid?
The IUPAC name of 4-bromo-3-(carboxymethoxy)-5-pyridin-4-ylthiophene-2-carboxylic acid (CID 68833040) is 4-bromo-3-(carboxymethoxy)-5-pyridin-4-ylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-bromo-3-(carboxymethoxy)-5-pyridin-4-ylthiophene-2-carboxylic acid?
The canonical SMILES for 4-bromo-3-(carboxymethoxy)-5-pyridin-4-ylthiophene-2-carboxylic acid is O=C(O)COc1c(C(=O)O)sc(-c2ccncc2)c1Br.
What is the InChIKey of 4-bromo-3-(carboxymethoxy)-5-pyridin-4-ylthiophene-2-carboxylic acid?
The InChIKey is HTFWOOGSKHBKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrNO5S/c13-8-9(19-5-7(15)16)11(12(17)18)20-10(8)6-1-3-14-4-2-6/h1-4H,5H2,(H,15,16)(H,17,18).
What are the key properties of 4-bromo-3-(carboxymethoxy)-5-pyridin-4-ylthiophene-2-carboxylic acid?
4-bromo-3-(carboxymethoxy)-5-pyridin-4-ylthiophene-2-carboxylic acid has a molecular weight of 358.17 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(carboxymethoxy)-5-pyridin-4-ylthiophene-2-carboxylic acid is sourced from PubChem (CID 68833040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).