5-hydroxy-2-iodo-1-benzothiophene-3-carboxylic acid

C9H5IO3S — CID 130913412

IUPAC5-hydroxy-2-iodo-1-benzothiophene-3-carboxylic acid
SMILESO=C(O)c1c(I)sc2ccc(O)cc12
InChIInChI=1S/C9H5IO3S/c10-8-7(9(12)13)5-3-4(11)1-2-6(5)14-8/h1-3,11H,(H,12,13)
InChIKeyTYQCODKOBCEFQE-UHFFFAOYSA-N
MW320.11 g/mol
LogP2.91
Rot. Bonds1

About 5-hydroxy-2-iodo-1-benzothiophene-3-carboxylic acid

5-hydroxy-2-iodo-1-benzothiophene-3-carboxylic acid (PubChem CID 130913412) has the molecular formula C9H5IO3S and a molecular weight of 320.11 g/mol. Its IUPAC name is 5-hydroxy-2-iodo-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-hydroxy-2-iodo-1-benzothiophene-3-carboxylic acid
PubChem CID130913412
Molecular FormulaC9H5IO3S
Molecular Weight320.11 g/mol
Exact Mass319.90
IUPAC Name5-hydroxy-2-iodo-1-benzothiophene-3-carboxylic acid
SMILESO=C(O)c1c(I)sc2ccc(O)cc12
InChIInChI=1S/C9H5IO3S/c10-8-7(9(12)13)5-3-4(11)1-2-6(5)14-8/h1-3,11H,(H,12,13)
InChIKeyTYQCODKOBCEFQE-UHFFFAOYSA-N
XLogP2.91
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.11
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-5-hydroxy-1-benzothiophene-2-carboxylic acid
CID 84809916
7-hydroxy-1-methyl-[1]benzothiolo[3,2-b]pyrrole-2-carboxylic acid
CID 115007566
2,5-difluoro-1-benzothiophene-3-carboxylic acid
CID 131191531
2-(difluoromethyl)-3-iodo-1-benzothiophen-5-ol
CID 130985696
benzyl 5-hydroxy-2-phenyl-1-benzothiophene-3-carboxylate
CID 146428102
5-methyl-2-sulfanyl-1-benzothiophene-3-carboxylic acid
CID 131196333
5-bromo-2-sulfanyl-1-benzothiophene-3-carboxylic acid
CID 130901132
2-amino-2-(5-hydroxy-2-methyl-1-benzothiophen-3-yl)acetic acid
CID 115072967
2-(5-hydroxy-1-benzothiophen-3-yl)acetic acid
CID 27808
dibenzothiophene-2,8-dicarboxylic acid
CID 4739374
5-ethyl-2-methyl-1-benzothiophene-3-carboxylic acid
CID 84740317
6-hydroxy-2-methyl-1-benzofuran-3-carboxylic acid
CID 22143529

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-iodo-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 5-hydroxy-2-iodo-1-benzothiophene-3-carboxylic acid (CID 130913412) is 5-hydroxy-2-iodo-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 5-hydroxy-2-iodo-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 5-hydroxy-2-iodo-1-benzothiophene-3-carboxylic acid is O=C(O)c1c(I)sc2ccc(O)cc12.
What is the InChIKey of 5-hydroxy-2-iodo-1-benzothiophene-3-carboxylic acid?
The InChIKey is TYQCODKOBCEFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5IO3S/c10-8-7(9(12)13)5-3-4(11)1-2-6(5)14-8/h1-3,11H,(H,12,13).
What are the key properties of 5-hydroxy-2-iodo-1-benzothiophene-3-carboxylic acid?
5-hydroxy-2-iodo-1-benzothiophene-3-carboxylic acid has a molecular weight of 320.11 g/mol, XLogP of 2.91, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-iodo-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 130913412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).