2-amino-6-bromo-1-benzothiophene-4-carboxylic acid

C9H6BrNO2S — CID 130926488

IUPAC2-amino-6-bromo-1-benzothiophene-4-carboxylic acid
SMILESNc1cc2c(C(=O)O)cc(Br)cc2s1
InChIInChI=1S/C9H6BrNO2S/c10-4-1-6(9(12)13)5-3-8(11)14-7(5)2-4/h1-3H,11H2,(H,12,13)
InChIKeyCDIHZVNKDBAGIW-UHFFFAOYSA-N
MW272.12 g/mol
LogP2.94
Rot. Bonds1

About 2-amino-6-bromo-1-benzothiophene-4-carboxylic acid

2-amino-6-bromo-1-benzothiophene-4-carboxylic acid (PubChem CID 130926488) has the molecular formula C9H6BrNO2S and a molecular weight of 272.12 g/mol. Its IUPAC name is 2-amino-6-bromo-1-benzothiophene-4-carboxylic acid.

Molecular Properties

Compound Name2-amino-6-bromo-1-benzothiophene-4-carboxylic acid
PubChem CID130926488
Molecular FormulaC9H6BrNO2S
Molecular Weight272.12 g/mol
Exact Mass270.93
IUPAC Name2-amino-6-bromo-1-benzothiophene-4-carboxylic acid
SMILESNc1cc2c(C(=O)O)cc(Br)cc2s1
InChIInChI=1S/C9H6BrNO2S/c10-4-1-6(9(12)13)5-3-8(11)14-7(5)2-4/h1-3H,11H2,(H,12,13)
InChIKeyCDIHZVNKDBAGIW-UHFFFAOYSA-N
XLogP2.94
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.12
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-bromo-1-benzothiophene-4-carboxylic acid?
The IUPAC name of 2-amino-6-bromo-1-benzothiophene-4-carboxylic acid (CID 130926488) is 2-amino-6-bromo-1-benzothiophene-4-carboxylic acid.
What is the SMILES notation for 2-amino-6-bromo-1-benzothiophene-4-carboxylic acid?
The canonical SMILES for 2-amino-6-bromo-1-benzothiophene-4-carboxylic acid is Nc1cc2c(C(=O)O)cc(Br)cc2s1.
What is the InChIKey of 2-amino-6-bromo-1-benzothiophene-4-carboxylic acid?
The InChIKey is CDIHZVNKDBAGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrNO2S/c10-4-1-6(9(12)13)5-3-8(11)14-7(5)2-4/h1-3H,11H2,(H,12,13).
What are the key properties of 2-amino-6-bromo-1-benzothiophene-4-carboxylic acid?
2-amino-6-bromo-1-benzothiophene-4-carboxylic acid has a molecular weight of 272.12 g/mol, XLogP of 2.94, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-bromo-1-benzothiophene-4-carboxylic acid is sourced from PubChem (CID 130926488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).