5-bromo-4-(2-ethoxy-2-oxoethyl)thiophene-2-carboxylic acid

C9H9BrO4S — CID 91394564

IUPAC5-bromo-4-(2-ethoxy-2-oxoethyl)thiophene-2-carboxylic acid
SMILESCCOC(=O)Cc1cc(C(=O)O)sc1Br
InChIInChI=1S/C9H9BrO4S/c1-2-14-7(11)4-5-3-6(9(12)13)15-8(5)10/h3H,2,4H2,1H3,(H,12,13)
InChIKeyJFBQOWKRKDUULZ-UHFFFAOYSA-N
MW293.14 g/mol
LogP2.31
Rot. Bonds4

About 5-bromo-4-(2-ethoxy-2-oxoethyl)thiophene-2-carboxylic acid

5-bromo-4-(2-ethoxy-2-oxoethyl)thiophene-2-carboxylic acid (PubChem CID 91394564) has the molecular formula C9H9BrO4S and a molecular weight of 293.14 g/mol. Its IUPAC name is 5-bromo-4-(2-ethoxy-2-oxoethyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-bromo-4-(2-ethoxy-2-oxoethyl)thiophene-2-carboxylic acid
PubChem CID91394564
Molecular FormulaC9H9BrO4S
Molecular Weight293.14 g/mol
Exact Mass291.94
IUPAC Name5-bromo-4-(2-ethoxy-2-oxoethyl)thiophene-2-carboxylic acid
SMILESCCOC(=O)Cc1cc(C(=O)O)sc1Br
InChIInChI=1S/C9H9BrO4S/c1-2-14-7(11)4-5-3-6(9(12)13)15-8(5)10/h3H,2,4H2,1H3,(H,12,13)
InChIKeyJFBQOWKRKDUULZ-UHFFFAOYSA-N
XLogP2.31
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.14
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-2-(2-ethoxy-2-oxoethyl)-5-methylbenzoic acid
CID 11358513
4-(ethoxymethyl)-5-methylthiophene-2-carboxylic acid
CID 80730360
4-(carboxymethyl)thiophene-3-carboxylic acid;4-(2-ethoxy-2-oxoethyl)thiophene-3-carboxylic acid
CID 159092743
ethyl 2-(2,5-dibromo-3,4-difluorophenyl)acetate
CID 121227988
ethyl 2-(4-bromo-2-iodo-5-methylphenyl)acetate
CID 171563647
ethyl 2-(2-amino-5-bromophenyl)acetate
CID 170997063
2-amino-4-(2-ethoxy-2-oxoethyl)thiophene-3-carboxylic acid
CID 70297607
ethyl 2-(4-amino-2-bromophenyl)acetate
CID 170997064
benzyl 4-[2-[4-[5-bromo-4-(2-ethoxy-2-oxoethyl)thiophene-2-carbonyl]-2-nitrophenyl]ethynyl]benzoate
CID 67496549
ethyl 2-[5-amino-2-bromo-4-(trifluoromethyl)phenyl]acetate
CID 134633507
ethyl 2-[2-bromo-5-[1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-phenylindole-6-carbonyl]thiophen-3-yl]acetate
CID 67502223
ethyl 2-(3,5-dibromo-2-fluorophenyl)acetate
CID 121228103

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(2-ethoxy-2-oxoethyl)thiophene-2-carboxylic acid?
The IUPAC name of 5-bromo-4-(2-ethoxy-2-oxoethyl)thiophene-2-carboxylic acid (CID 91394564) is 5-bromo-4-(2-ethoxy-2-oxoethyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-bromo-4-(2-ethoxy-2-oxoethyl)thiophene-2-carboxylic acid?
The canonical SMILES for 5-bromo-4-(2-ethoxy-2-oxoethyl)thiophene-2-carboxylic acid is CCOC(=O)Cc1cc(C(=O)O)sc1Br.
What is the InChIKey of 5-bromo-4-(2-ethoxy-2-oxoethyl)thiophene-2-carboxylic acid?
The InChIKey is JFBQOWKRKDUULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO4S/c1-2-14-7(11)4-5-3-6(9(12)13)15-8(5)10/h3H,2,4H2,1H3,(H,12,13).
What are the key properties of 5-bromo-4-(2-ethoxy-2-oxoethyl)thiophene-2-carboxylic acid?
5-bromo-4-(2-ethoxy-2-oxoethyl)thiophene-2-carboxylic acid has a molecular weight of 293.14 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(2-ethoxy-2-oxoethyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 91394564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).