4,5-dibromo-3-(carboxymethoxy)thiophene-2-carboxylic acid

C7H4Br2O5S — CID 15588116

IUPAC4,5-dibromo-3-(carboxymethoxy)thiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc(Br)c1Br
InChIInChI=1S/C7H4Br2O5S/c8-3-4(14-1-2(10)11)5(7(12)13)15-6(3)9/h1H2,(H,10,11)(H,12,13)
InChIKeyJBNUJOXGKKSAFH-UHFFFAOYSA-N
MW359.98 g/mol
LogP2.43
Rot. Bonds4

About 4,5-dibromo-3-(carboxymethoxy)thiophene-2-carboxylic acid

4,5-dibromo-3-(carboxymethoxy)thiophene-2-carboxylic acid (PubChem CID 15588116) has the molecular formula C7H4Br2O5S and a molecular weight of 359.98 g/mol. Its IUPAC name is 4,5-dibromo-3-(carboxymethoxy)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4,5-dibromo-3-(carboxymethoxy)thiophene-2-carboxylic acid
PubChem CID15588116
Molecular FormulaC7H4Br2O5S
Molecular Weight359.98 g/mol
Exact Mass357.81
IUPAC Name4,5-dibromo-3-(carboxymethoxy)thiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc(Br)c1Br
InChIInChI=1S/C7H4Br2O5S/c8-3-4(14-1-2(10)11)5(7(12)13)15-6(3)9/h1H2,(H,10,11)(H,12,13)
InChIKeyJBNUJOXGKKSAFH-UHFFFAOYSA-N
XLogP2.43
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.98
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-3-(carboxymethoxy)thiophene-2-carboxylic acid?
The IUPAC name of 4,5-dibromo-3-(carboxymethoxy)thiophene-2-carboxylic acid (CID 15588116) is 4,5-dibromo-3-(carboxymethoxy)thiophene-2-carboxylic acid.
What is the SMILES notation for 4,5-dibromo-3-(carboxymethoxy)thiophene-2-carboxylic acid?
The canonical SMILES for 4,5-dibromo-3-(carboxymethoxy)thiophene-2-carboxylic acid is O=C(O)COc1c(C(=O)O)sc(Br)c1Br.
What is the InChIKey of 4,5-dibromo-3-(carboxymethoxy)thiophene-2-carboxylic acid?
The InChIKey is JBNUJOXGKKSAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4Br2O5S/c8-3-4(14-1-2(10)11)5(7(12)13)15-6(3)9/h1H2,(H,10,11)(H,12,13).
What are the key properties of 4,5-dibromo-3-(carboxymethoxy)thiophene-2-carboxylic acid?
4,5-dibromo-3-(carboxymethoxy)thiophene-2-carboxylic acid has a molecular weight of 359.98 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-3-(carboxymethoxy)thiophene-2-carboxylic acid is sourced from PubChem (CID 15588116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).