4-hydroxy-1-benzothiophene-2-carboxylic acid

C9H6O3S — CID 84665318

IUPAC4-hydroxy-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1cc2c(O)cccc2s1
InChIInChI=1S/C9H6O3S/c10-6-2-1-3-7-5(6)4-8(13-7)9(11)12/h1-4,10H,(H,11,12)
InChIKeyVZVYWQPWJSPLGQ-UHFFFAOYSA-N
MW194.21 g/mol
LogP2.31
Rot. Bonds1

About 4-hydroxy-1-benzothiophene-2-carboxylic acid

4-hydroxy-1-benzothiophene-2-carboxylic acid (PubChem CID 84665318) has the molecular formula C9H6O3S and a molecular weight of 194.21 g/mol. Its IUPAC name is 4-hydroxy-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-1-benzothiophene-2-carboxylic acid
PubChem CID84665318
Molecular FormulaC9H6O3S
Molecular Weight194.21 g/mol
Exact Mass194.00
IUPAC Name4-hydroxy-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1cc2c(O)cccc2s1
InChIInChI=1S/C9H6O3S/c10-6-2-1-3-7-5(6)4-8(13-7)9(11)12/h1-4,10H,(H,11,12)
InChIKeyVZVYWQPWJSPLGQ-UHFFFAOYSA-N
XLogP2.31
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.21
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 4-hydroxy-1-benzothiophene-2-carboxylic acid (CID 84665318) is 4-hydroxy-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 4-hydroxy-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 4-hydroxy-1-benzothiophene-2-carboxylic acid is O=C(O)c1cc2c(O)cccc2s1.
What is the InChIKey of 4-hydroxy-1-benzothiophene-2-carboxylic acid?
The InChIKey is VZVYWQPWJSPLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O3S/c10-6-2-1-3-7-5(6)4-8(13-7)9(11)12/h1-4,10H,(H,11,12).
What are the key properties of 4-hydroxy-1-benzothiophene-2-carboxylic acid?
4-hydroxy-1-benzothiophene-2-carboxylic acid has a molecular weight of 194.21 g/mol, XLogP of 2.31, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 84665318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).