3-amino-5-(2-bromo-5-iodophenyl)thiophene-2-carboxylic acid

C11H7BrINO2S — CID 114027789

IUPAC3-amino-5-(2-bromo-5-iodophenyl)thiophene-2-carboxylic acid
SMILESNc1cc(-c2cc(I)ccc2Br)sc1C(=O)O
InChIInChI=1S/C11H7BrINO2S/c12-7-2-1-5(13)3-6(7)9-4-8(14)10(17-9)11(15)16/h1-4H,14H2,(H,15,16)
InChIKeyYLIMGMPIYFODOH-UHFFFAOYSA-N
MW424.06 g/mol
LogP4.06
Rot. Bonds2

About 3-amino-5-(2-bromo-5-iodophenyl)thiophene-2-carboxylic acid

3-amino-5-(2-bromo-5-iodophenyl)thiophene-2-carboxylic acid (PubChem CID 114027789) has the molecular formula C11H7BrINO2S and a molecular weight of 424.06 g/mol. Its IUPAC name is 3-amino-5-(2-bromo-5-iodophenyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-amino-5-(2-bromo-5-iodophenyl)thiophene-2-carboxylic acid
PubChem CID114027789
Molecular FormulaC11H7BrINO2S
Molecular Weight424.06 g/mol
Exact Mass422.84
IUPAC Name3-amino-5-(2-bromo-5-iodophenyl)thiophene-2-carboxylic acid
SMILESNc1cc(-c2cc(I)ccc2Br)sc1C(=O)O
InChIInChI=1S/C11H7BrINO2S/c12-7-2-1-5(13)3-6(7)9-4-8(14)10(17-9)11(15)16/h1-4H,14H2,(H,15,16)
InChIKeyYLIMGMPIYFODOH-UHFFFAOYSA-N
XLogP4.06
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.06
LogP ≤ 54.06
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-amino-5-(2-bromo-4-chlorophenyl)thiophene-2-carboxylic acid
CID 107989286
3-amino-5-(5-bromo-2-fluorophenyl)thiophene-2-carboxylic acid
CID 83035554
3-amino-5-(2-methylphenyl)thiophene-2-carboxylic acid
CID 83035559
3-amino-5-(2,4,5-trimethylphenyl)thiophene-2-carboxylic acid
CID 82302278
3-amino-5-(5-bromofuran-2-yl)thiophene-2-carboxylic acid
CID 83037008
3-amino-5-iodothiophene-2-carboxylic acid
CID 45480423
3-amino-5-(2-fluoro-5-methylphenyl)thiophene-2-carboxylic acid
CID 83035353
3-amino-5-(4-chloro-2-methoxyphenyl)thiophene-2-carboxylic acid
CID 83034408
3-amino-5-(furan-3-yl)thiophene-2-carboxylic acid
CID 83034402
3-amino-5-(1-methylindol-3-yl)thiophene-2-carboxylic acid
CID 82306347
3-amino-5-(3-methylphenyl)thiophene-2-carboxylic acid
CID 83036382
3-amino-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiophene-2-carboxylic acid
CID 83034923

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(2-bromo-5-iodophenyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-amino-5-(2-bromo-5-iodophenyl)thiophene-2-carboxylic acid (CID 114027789) is 3-amino-5-(2-bromo-5-iodophenyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-amino-5-(2-bromo-5-iodophenyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-amino-5-(2-bromo-5-iodophenyl)thiophene-2-carboxylic acid is Nc1cc(-c2cc(I)ccc2Br)sc1C(=O)O.
What is the InChIKey of 3-amino-5-(2-bromo-5-iodophenyl)thiophene-2-carboxylic acid?
The InChIKey is YLIMGMPIYFODOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrINO2S/c12-7-2-1-5(13)3-6(7)9-4-8(14)10(17-9)11(15)16/h1-4H,14H2,(H,15,16).
What are the key properties of 3-amino-5-(2-bromo-5-iodophenyl)thiophene-2-carboxylic acid?
3-amino-5-(2-bromo-5-iodophenyl)thiophene-2-carboxylic acid has a molecular weight of 424.06 g/mol, XLogP of 4.06, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(2-bromo-5-iodophenyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 114027789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).