4-bromo-7-iodo-1-benzothiophene-2-carboxylic acid

C9H4BrIO2S — CID 131192770

IUPAC4-bromo-7-iodo-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1cc2c(Br)ccc(I)c2s1
InChIInChI=1S/C9H4BrIO2S/c10-5-1-2-6(11)8-4(5)3-7(14-8)9(12)13/h1-3H,(H,12,13)
InChIKeyJHPFMBVHYIFIBS-UHFFFAOYSA-N
MW383.00 g/mol
LogP3.97
Rot. Bonds1

About 4-bromo-7-iodo-1-benzothiophene-2-carboxylic acid

4-bromo-7-iodo-1-benzothiophene-2-carboxylic acid (PubChem CID 131192770) has the molecular formula C9H4BrIO2S and a molecular weight of 383.00 g/mol. Its IUPAC name is 4-bromo-7-iodo-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-7-iodo-1-benzothiophene-2-carboxylic acid
PubChem CID131192770
Molecular FormulaC9H4BrIO2S
Molecular Weight383.00 g/mol
Exact Mass381.82
IUPAC Name4-bromo-7-iodo-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1cc2c(Br)ccc(I)c2s1
InChIInChI=1S/C9H4BrIO2S/c10-5-1-2-6(11)8-4(5)3-7(14-8)9(12)13/h1-3H,(H,12,13)
InChIKeyJHPFMBVHYIFIBS-UHFFFAOYSA-N
XLogP3.97
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.00
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-7-iodo-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 4-bromo-7-iodo-1-benzothiophene-2-carboxylic acid (CID 131192770) is 4-bromo-7-iodo-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 4-bromo-7-iodo-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 4-bromo-7-iodo-1-benzothiophene-2-carboxylic acid is O=C(O)c1cc2c(Br)ccc(I)c2s1.
What is the InChIKey of 4-bromo-7-iodo-1-benzothiophene-2-carboxylic acid?
The InChIKey is JHPFMBVHYIFIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrIO2S/c10-5-1-2-6(11)8-4(5)3-7(14-8)9(12)13/h1-3H,(H,12,13).
What are the key properties of 4-bromo-7-iodo-1-benzothiophene-2-carboxylic acid?
4-bromo-7-iodo-1-benzothiophene-2-carboxylic acid has a molecular weight of 383.00 g/mol, XLogP of 3.97, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-7-iodo-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 131192770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).