4-(4-bromo-3,5-dimethylphenoxy)thiophene-2-carboxylic acid

C13H11BrO3S — CID 107724907

IUPAC4-(4-bromo-3,5-dimethylphenoxy)thiophene-2-carboxylic acid
SMILESCc1cc(Oc2csc(C(=O)O)c2)cc(C)c1Br
InChIInChI=1S/C13H11BrO3S/c1-7-3-9(4-8(2)12(7)14)17-10-5-11(13(15)16)18-6-10/h3-6H,1-2H3,(H,15,16)
InChIKeyMURHJBOWFNBKBR-UHFFFAOYSA-N
MW327.20 g/mol
LogP4.62
Rot. Bonds3

About 4-(4-bromo-3,5-dimethylphenoxy)thiophene-2-carboxylic acid

4-(4-bromo-3,5-dimethylphenoxy)thiophene-2-carboxylic acid (PubChem CID 107724907) has the molecular formula C13H11BrO3S and a molecular weight of 327.20 g/mol. Its IUPAC name is 4-(4-bromo-3,5-dimethylphenoxy)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-bromo-3,5-dimethylphenoxy)thiophene-2-carboxylic acid
PubChem CID107724907
Molecular FormulaC13H11BrO3S
Molecular Weight327.20 g/mol
Exact Mass325.96
IUPAC Name4-(4-bromo-3,5-dimethylphenoxy)thiophene-2-carboxylic acid
SMILESCc1cc(Oc2csc(C(=O)O)c2)cc(C)c1Br
InChIInChI=1S/C13H11BrO3S/c1-7-3-9(4-8(2)12(7)14)17-10-5-11(13(15)16)18-6-10/h3-6H,1-2H3,(H,15,16)
InChIKeyMURHJBOWFNBKBR-UHFFFAOYSA-N
XLogP4.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-methyl-5-nitrophenoxy)thiophene-2-carboxylic acid
CID 112649654
4-[(4-methyl-1,3-thiazol-2-yl)oxy]thiophene-2-carboxylic acid
CID 66437150
2-amino-5-(4-bromo-3,5-dimethylphenoxy)-3-methylbenzoic acid
CID 107722649
4-(2,6-dimethylpyrimidin-4-yl)oxythiophene-2-carboxylic acid
CID 66437149
4-(6-methylpyrimidin-4-yl)oxythiophene-2-carboxylic acid
CID 66437578
4-(4-propylphenoxy)thiophene-2-carboxylic acid
CID 113404042
4-[(4-methyl-2-pyridinyl)oxy]thiophene-2-carboxylic acid
CID 66436717
4-[4-(2-methoxyethyl)phenoxy]thiophene-2-carboxylic acid
CID 113404027
4-(4-bromo-3,5-dimethylphenoxy)-2-chlorobenzoic acid
CID 107726797
4-(2,6-dimethoxyphenoxy)thiophene-2-carboxylic acid
CID 113404010
4-(2-fluoro-5-methyl-4-nitrophenoxy)thiophene-2-carboxylic acid
CID 114417014
4-(4-bromo-3,5-dimethylphenoxy)-3,5-difluorobenzoic acid
CID 107722947

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3,5-dimethylphenoxy)thiophene-2-carboxylic acid?
The IUPAC name of 4-(4-bromo-3,5-dimethylphenoxy)thiophene-2-carboxylic acid (CID 107724907) is 4-(4-bromo-3,5-dimethylphenoxy)thiophene-2-carboxylic acid.
What is the SMILES notation for 4-(4-bromo-3,5-dimethylphenoxy)thiophene-2-carboxylic acid?
The canonical SMILES for 4-(4-bromo-3,5-dimethylphenoxy)thiophene-2-carboxylic acid is Cc1cc(Oc2csc(C(=O)O)c2)cc(C)c1Br.
What is the InChIKey of 4-(4-bromo-3,5-dimethylphenoxy)thiophene-2-carboxylic acid?
The InChIKey is MURHJBOWFNBKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrO3S/c1-7-3-9(4-8(2)12(7)14)17-10-5-11(13(15)16)18-6-10/h3-6H,1-2H3,(H,15,16).
What are the key properties of 4-(4-bromo-3,5-dimethylphenoxy)thiophene-2-carboxylic acid?
4-(4-bromo-3,5-dimethylphenoxy)thiophene-2-carboxylic acid has a molecular weight of 327.20 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3,5-dimethylphenoxy)thiophene-2-carboxylic acid is sourced from PubChem (CID 107724907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).