4-bromo-3-(carboxymethoxy)-5-(4-methoxyphenyl)thiophene-2-carboxylic acid

C14H11BrO6S — CID 23646666

IUPAC4-bromo-3-(carboxymethoxy)-5-(4-methoxyphenyl)thiophene-2-carboxylic acid
SMILESCOc1ccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Br)cc1
InChIInChI=1S/C14H11BrO6S/c1-20-8-4-2-7(3-5-8)12-10(15)11(21-6-9(16)17)13(22-12)14(18)19/h2-5H,6H2,1H3,(H,16,17)(H,18,19)
InChIKeyVEHHKKTYLZXDPY-UHFFFAOYSA-N
MW387.21 g/mol
LogP3.35
Rot. Bonds6

About 4-bromo-3-(carboxymethoxy)-5-(4-methoxyphenyl)thiophene-2-carboxylic acid

4-bromo-3-(carboxymethoxy)-5-(4-methoxyphenyl)thiophene-2-carboxylic acid (PubChem CID 23646666) has the molecular formula C14H11BrO6S and a molecular weight of 387.21 g/mol. Its IUPAC name is 4-bromo-3-(carboxymethoxy)-5-(4-methoxyphenyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-3-(carboxymethoxy)-5-(4-methoxyphenyl)thiophene-2-carboxylic acid
PubChem CID23646666
Molecular FormulaC14H11BrO6S
Molecular Weight387.21 g/mol
Exact Mass385.95
IUPAC Name4-bromo-3-(carboxymethoxy)-5-(4-methoxyphenyl)thiophene-2-carboxylic acid
SMILESCOc1ccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Br)cc1
InChIInChI=1S/C14H11BrO6S/c1-20-8-4-2-7(3-5-8)12-10(15)11(21-6-9(16)17)13(22-12)14(18)19/h2-5H,6H2,1H3,(H,16,17)(H,18,19)
InChIKeyVEHHKKTYLZXDPY-UHFFFAOYSA-N
XLogP3.35
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.21
LogP ≤ 53.35
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-(4-methoxyphenyl)thiophene-2-carboxylic acid?
The IUPAC name of 4-bromo-3-(carboxymethoxy)-5-(4-methoxyphenyl)thiophene-2-carboxylic acid (CID 23646666) is 4-bromo-3-(carboxymethoxy)-5-(4-methoxyphenyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 4-bromo-3-(carboxymethoxy)-5-(4-methoxyphenyl)thiophene-2-carboxylic acid?
The canonical SMILES for 4-bromo-3-(carboxymethoxy)-5-(4-methoxyphenyl)thiophene-2-carboxylic acid is COc1ccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Br)cc1.
What is the InChIKey of 4-bromo-3-(carboxymethoxy)-5-(4-methoxyphenyl)thiophene-2-carboxylic acid?
The InChIKey is VEHHKKTYLZXDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrO6S/c1-20-8-4-2-7(3-5-8)12-10(15)11(21-6-9(16)17)13(22-12)14(18)19/h2-5H,6H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 4-bromo-3-(carboxymethoxy)-5-(4-methoxyphenyl)thiophene-2-carboxylic acid?
4-bromo-3-(carboxymethoxy)-5-(4-methoxyphenyl)thiophene-2-carboxylic acid has a molecular weight of 387.21 g/mol, XLogP of 3.35, 6 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-(4-methoxyphenyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 23646666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).