3-formyl-1-benzothiophene-2-carboxylic acid

C10H6O3S — CID 119088454

IUPAC3-formyl-1-benzothiophene-2-carboxylic acid
SMILESO=Cc1c(C(=O)O)sc2ccccc12
InChIInChI=1S/C10H6O3S/c11-5-7-6-3-1-2-4-8(6)14-9(7)10(12)13/h1-5H,(H,12,13)
InChIKeyBSAQBQAGINLJJP-UHFFFAOYSA-N
MW206.22 g/mol
LogP2.41
Rot. Bonds2

About 3-formyl-1-benzothiophene-2-carboxylic acid

3-formyl-1-benzothiophene-2-carboxylic acid (PubChem CID 119088454) has the molecular formula C10H6O3S and a molecular weight of 206.22 g/mol. Its IUPAC name is 3-formyl-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-formyl-1-benzothiophene-2-carboxylic acid
PubChem CID119088454
Molecular FormulaC10H6O3S
Molecular Weight206.22 g/mol
Exact Mass206.00
IUPAC Name3-formyl-1-benzothiophene-2-carboxylic acid
SMILESO=Cc1c(C(=O)O)sc2ccccc12
InChIInChI=1S/C10H6O3S/c11-5-7-6-3-1-2-4-8(6)14-9(7)10(12)13/h1-5H,(H,12,13)
InChIKeyBSAQBQAGINLJJP-UHFFFAOYSA-N
XLogP2.41
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.22
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-(2-cyanoethenyl)-1-benzothiophene-2-carboxylic acid
CID 67167584
3-chloro-1-benzothiophene-2-carboxylic acid;hydrochloride
CID 69253598
2-methyl-1-benzothiophene-3-carbaldehyde
CID 3775467
sodium 2-carboxy-1-benzothiophene-3-sulfonate
CID 23714405
3-prop-2-enyl-1-benzothiophene-2-carboxylic acid
CID 82364874
3-nitro-1-benzothiophene-2-carboxylic acid
CID 54331819
methane;3-propan-2-yl-1-benzothiophene-2-carboxylic acid
CID 161110509
2-methylsulfanyl-4-oxothiochromene-3-carbaldehyde
CID 15933601
3-(3-methylbutan-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid
CID 63889142
4-hydroxy-2-sulfanylidenethiochromene-3-carbaldehyde
CID 136714159
3-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 107853921
3-piperidin-4-yloxy-1-benzothiophene-2-carboxylic acid
CID 71545385

Frequently Asked Questions

What is the IUPAC name of 3-formyl-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-formyl-1-benzothiophene-2-carboxylic acid (CID 119088454) is 3-formyl-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-formyl-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-formyl-1-benzothiophene-2-carboxylic acid is O=Cc1c(C(=O)O)sc2ccccc12.
What is the InChIKey of 3-formyl-1-benzothiophene-2-carboxylic acid?
The InChIKey is BSAQBQAGINLJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6O3S/c11-5-7-6-3-1-2-4-8(6)14-9(7)10(12)13/h1-5H,(H,12,13).
What are the key properties of 3-formyl-1-benzothiophene-2-carboxylic acid?
3-formyl-1-benzothiophene-2-carboxylic acid has a molecular weight of 206.22 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formyl-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 119088454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).