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

C11H7BrO5S2 — CID 23646662

IUPAC4-bromo-3-(carboxymethoxy)-5-thiophen-3-ylthiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc(-c2ccsc2)c1Br
InChIInChI=1S/C11H7BrO5S2/c12-7-8(17-3-6(13)14)10(11(15)16)19-9(7)5-1-2-18-4-5/h1-2,4H,3H2,(H,13,14)(H,15,16)
InChIKeyDBNXDVIOSZZYAC-UHFFFAOYSA-N
MW363.21 g/mol
LogP3.40
Rot. Bonds5

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

4-bromo-3-(carboxymethoxy)-5-thiophen-3-ylthiophene-2-carboxylic acid (PubChem CID 23646662) has the molecular formula C11H7BrO5S2 and a molecular weight of 363.21 g/mol. Its IUPAC name is 4-bromo-3-(carboxymethoxy)-5-thiophen-3-ylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-3-(carboxymethoxy)-5-thiophen-3-ylthiophene-2-carboxylic acid
PubChem CID23646662
Molecular FormulaC11H7BrO5S2
Molecular Weight363.21 g/mol
Exact Mass361.89
IUPAC Name4-bromo-3-(carboxymethoxy)-5-thiophen-3-ylthiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc(-c2ccsc2)c1Br
InChIInChI=1S/C11H7BrO5S2/c12-7-8(17-3-6(13)14)10(11(15)16)19-9(7)5-1-2-18-4-5/h1-2,4H,3H2,(H,13,14)(H,15,16)
InChIKeyDBNXDVIOSZZYAC-UHFFFAOYSA-N
XLogP3.40
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.21
LogP ≤ 53.40
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-thiophen-3-ylthiophene-2-carboxylic acid?
The IUPAC name of 4-bromo-3-(carboxymethoxy)-5-thiophen-3-ylthiophene-2-carboxylic acid (CID 23646662) is 4-bromo-3-(carboxymethoxy)-5-thiophen-3-ylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-bromo-3-(carboxymethoxy)-5-thiophen-3-ylthiophene-2-carboxylic acid?
The canonical SMILES for 4-bromo-3-(carboxymethoxy)-5-thiophen-3-ylthiophene-2-carboxylic acid is O=C(O)COc1c(C(=O)O)sc(-c2ccsc2)c1Br.
What is the InChIKey of 4-bromo-3-(carboxymethoxy)-5-thiophen-3-ylthiophene-2-carboxylic acid?
The InChIKey is DBNXDVIOSZZYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrO5S2/c12-7-8(17-3-6(13)14)10(11(15)16)19-9(7)5-1-2-18-4-5/h1-2,4H,3H2,(H,13,14)(H,15,16).
What are the key properties of 4-bromo-3-(carboxymethoxy)-5-thiophen-3-ylthiophene-2-carboxylic acid?
4-bromo-3-(carboxymethoxy)-5-thiophen-3-ylthiophene-2-carboxylic acid has a molecular weight of 363.21 g/mol, XLogP of 3.40, 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-thiophen-3-ylthiophene-2-carboxylic acid is sourced from PubChem (CID 23646662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).