7-ethyl-3-iodo-1-benzothiophene-2-carboxylic acid

C11H9IO2S — CID 90124693

IUPAC7-ethyl-3-iodo-1-benzothiophene-2-carboxylic acid
SMILESCCc1cccc2c(I)c(C(=O)O)sc12
InChIInChI=1S/C11H9IO2S/c1-2-6-4-3-5-7-8(12)10(11(13)14)15-9(6)7/h3-5H,2H2,1H3,(H,13,14)
InChIKeyAAGSDNSTNHHVDF-UHFFFAOYSA-N
MW332.16 g/mol
LogP3.77
Rot. Bonds2

About 7-ethyl-3-iodo-1-benzothiophene-2-carboxylic acid

7-ethyl-3-iodo-1-benzothiophene-2-carboxylic acid (PubChem CID 90124693) has the molecular formula C11H9IO2S and a molecular weight of 332.16 g/mol. Its IUPAC name is 7-ethyl-3-iodo-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name7-ethyl-3-iodo-1-benzothiophene-2-carboxylic acid
PubChem CID90124693
Molecular FormulaC11H9IO2S
Molecular Weight332.16 g/mol
Exact Mass331.94
IUPAC Name7-ethyl-3-iodo-1-benzothiophene-2-carboxylic acid
SMILESCCc1cccc2c(I)c(C(=O)O)sc12
InChIInChI=1S/C11H9IO2S/c1-2-6-4-3-5-7-8(12)10(11(13)14)15-9(6)7/h3-5H,2H2,1H3,(H,13,14)
InChIKeyAAGSDNSTNHHVDF-UHFFFAOYSA-N
XLogP3.77
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.16
LogP ≤ 53.77
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 7-ethyl-3-iodo-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 7-ethyl-3-iodo-1-benzothiophene-2-carboxylic acid (CID 90124693) is 7-ethyl-3-iodo-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 7-ethyl-3-iodo-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 7-ethyl-3-iodo-1-benzothiophene-2-carboxylic acid is CCc1cccc2c(I)c(C(=O)O)sc12.
What is the InChIKey of 7-ethyl-3-iodo-1-benzothiophene-2-carboxylic acid?
The InChIKey is AAGSDNSTNHHVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9IO2S/c1-2-6-4-3-5-7-8(12)10(11(13)14)15-9(6)7/h3-5H,2H2,1H3,(H,13,14).
What are the key properties of 7-ethyl-3-iodo-1-benzothiophene-2-carboxylic acid?
7-ethyl-3-iodo-1-benzothiophene-2-carboxylic acid has a molecular weight of 332.16 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-3-iodo-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 90124693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).