5-hydroxy-4-iodo-1-benzothiophene-7-carboxylic acid

C9H5IO3S — CID 130944016

IUPAC5-hydroxy-4-iodo-1-benzothiophene-7-carboxylic acid
SMILESO=C(O)c1cc(O)c(I)c2ccsc12
InChIInChI=1S/C9H5IO3S/c10-7-4-1-2-14-8(4)5(9(12)13)3-6(7)11/h1-3,11H,(H,12,13)
InChIKeyLFIKZBRCWYVMNI-UHFFFAOYSA-N
MW320.11 g/mol
LogP2.91
Rot. Bonds1

About 5-hydroxy-4-iodo-1-benzothiophene-7-carboxylic acid

5-hydroxy-4-iodo-1-benzothiophene-7-carboxylic acid (PubChem CID 130944016) has the molecular formula C9H5IO3S and a molecular weight of 320.11 g/mol. Its IUPAC name is 5-hydroxy-4-iodo-1-benzothiophene-7-carboxylic acid.

Molecular Properties

Compound Name5-hydroxy-4-iodo-1-benzothiophene-7-carboxylic acid
PubChem CID130944016
Molecular FormulaC9H5IO3S
Molecular Weight320.11 g/mol
Exact Mass319.90
IUPAC Name5-hydroxy-4-iodo-1-benzothiophene-7-carboxylic acid
SMILESO=C(O)c1cc(O)c(I)c2ccsc12
InChIInChI=1S/C9H5IO3S/c10-7-4-1-2-14-8(4)5(9(12)13)3-6(7)11/h1-3,11H,(H,12,13)
InChIKeyLFIKZBRCWYVMNI-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

7-hydroxy-4-iodo-1-benzothiophene-6-carboxylic acid
CID 130821614
4-bromo-5-methyl-1-benzothiophene-7-carboxylic acid
CID 131053790
4-methoxy-1-benzothiophene-7-carboxylic acid
CID 18784114
7-amino-4-sulfanyl-1-benzothiophene-5-carboxylic acid
CID 130788787
4-amino-7-methyl-1-benzothiophene-6-carboxylic acid
CID 131076269
7-amino-6-chloro-1-benzothiophene-4-carboxylic acid
CID 130865309
4-methyl-7-sulfanyl-1-benzothiophene-6-carboxylic acid
CID 131122817
CID 172784976
CID 172784976
5-chloro-7-hydroxy-1-benzothiophene-4-carbaldehyde
CID 130866354
6-hydroxy-4-iodo-1-benzothiophene-7-carbaldehyde
CID 131000502
1-benzothiophene-4,6-dicarboxylic acid
CID 139992435
2,2,2-trifluoro-1-(7-hydroxy-4-phenyl-1-benzothiophen-6-yl)ethanone
CID 11702528

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4-iodo-1-benzothiophene-7-carboxylic acid?
The IUPAC name of 5-hydroxy-4-iodo-1-benzothiophene-7-carboxylic acid (CID 130944016) is 5-hydroxy-4-iodo-1-benzothiophene-7-carboxylic acid.
What is the SMILES notation for 5-hydroxy-4-iodo-1-benzothiophene-7-carboxylic acid?
The canonical SMILES for 5-hydroxy-4-iodo-1-benzothiophene-7-carboxylic acid is O=C(O)c1cc(O)c(I)c2ccsc12.
What is the InChIKey of 5-hydroxy-4-iodo-1-benzothiophene-7-carboxylic acid?
The InChIKey is LFIKZBRCWYVMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5IO3S/c10-7-4-1-2-14-8(4)5(9(12)13)3-6(7)11/h1-3,11H,(H,12,13).
What are the key properties of 5-hydroxy-4-iodo-1-benzothiophene-7-carboxylic acid?
5-hydroxy-4-iodo-1-benzothiophene-7-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-4-iodo-1-benzothiophene-7-carboxylic acid is sourced from PubChem (CID 130944016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).