3-(4-bromothiophen-3-yl)thiophene-2-carboxylic acid

C9H5BrO2S2 — CID 79602772

IUPAC3-(4-bromothiophen-3-yl)thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1-c1cscc1Br
InChIInChI=1S/C9H5BrO2S2/c10-7-4-13-3-6(7)5-1-2-14-8(5)9(11)12/h1-4H,(H,11,12)
InChIKeyZKVSESQRROKEQL-UHFFFAOYSA-N
MW289.18 g/mol
LogP3.94
Rot. Bonds2

About 3-(4-bromothiophen-3-yl)thiophene-2-carboxylic acid

3-(4-bromothiophen-3-yl)thiophene-2-carboxylic acid (PubChem CID 79602772) has the molecular formula C9H5BrO2S2 and a molecular weight of 289.18 g/mol. Its IUPAC name is 3-(4-bromothiophen-3-yl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-bromothiophen-3-yl)thiophene-2-carboxylic acid
PubChem CID79602772
Molecular FormulaC9H5BrO2S2
Molecular Weight289.18 g/mol
Exact Mass287.89
IUPAC Name3-(4-bromothiophen-3-yl)thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1-c1cscc1Br
InChIInChI=1S/C9H5BrO2S2/c10-7-4-13-3-6(7)5-1-2-14-8(5)9(11)12/h1-4H,(H,11,12)
InChIKeyZKVSESQRROKEQL-UHFFFAOYSA-N
XLogP3.94
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.18
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromothiophen-3-yl)thiophene-2-carboxylic acid?
The IUPAC name of 3-(4-bromothiophen-3-yl)thiophene-2-carboxylic acid (CID 79602772) is 3-(4-bromothiophen-3-yl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(4-bromothiophen-3-yl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-(4-bromothiophen-3-yl)thiophene-2-carboxylic acid is O=C(O)c1sccc1-c1cscc1Br.
What is the InChIKey of 3-(4-bromothiophen-3-yl)thiophene-2-carboxylic acid?
The InChIKey is ZKVSESQRROKEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrO2S2/c10-7-4-13-3-6(7)5-1-2-14-8(5)9(11)12/h1-4H,(H,11,12).
What are the key properties of 3-(4-bromothiophen-3-yl)thiophene-2-carboxylic acid?
3-(4-bromothiophen-3-yl)thiophene-2-carboxylic acid has a molecular weight of 289.18 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromothiophen-3-yl)thiophene-2-carboxylic acid is sourced from PubChem (CID 79602772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).