3-amino-5-(5-bromo-2-fluorophenyl)-4-methylthiophene-2-carboxylic acid

C12H9BrFNO2S — CID 83035784

IUPAC3-amino-5-(5-bromo-2-fluorophenyl)-4-methylthiophene-2-carboxylic acid
SMILESCc1c(-c2cc(Br)ccc2F)sc(C(=O)O)c1N
InChIInChI=1S/C12H9BrFNO2S/c1-5-9(15)11(12(16)17)18-10(5)7-4-6(13)2-3-8(7)14/h2-4H,15H2,1H3,(H,16,17)
InChIKeyYQIYGBXIVAIUSZ-UHFFFAOYSA-N
MW330.18 g/mol
LogP3.91
Rot. Bonds2

About 3-amino-5-(5-bromo-2-fluorophenyl)-4-methylthiophene-2-carboxylic acid

3-amino-5-(5-bromo-2-fluorophenyl)-4-methylthiophene-2-carboxylic acid (PubChem CID 83035784) has the molecular formula C12H9BrFNO2S and a molecular weight of 330.18 g/mol. Its IUPAC name is 3-amino-5-(5-bromo-2-fluorophenyl)-4-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-amino-5-(5-bromo-2-fluorophenyl)-4-methylthiophene-2-carboxylic acid
PubChem CID83035784
Molecular FormulaC12H9BrFNO2S
Molecular Weight330.18 g/mol
Exact Mass328.95
IUPAC Name3-amino-5-(5-bromo-2-fluorophenyl)-4-methylthiophene-2-carboxylic acid
SMILESCc1c(-c2cc(Br)ccc2F)sc(C(=O)O)c1N
InChIInChI=1S/C12H9BrFNO2S/c1-5-9(15)11(12(16)17)18-10(5)7-4-6(13)2-3-8(7)14/h2-4H,15H2,1H3,(H,16,17)
InChIKeyYQIYGBXIVAIUSZ-UHFFFAOYSA-N
XLogP3.91
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(5-bromo-2-fluorophenyl)-4-methylthiophene-2-carboxylic acid?
The IUPAC name of 3-amino-5-(5-bromo-2-fluorophenyl)-4-methylthiophene-2-carboxylic acid (CID 83035784) is 3-amino-5-(5-bromo-2-fluorophenyl)-4-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-amino-5-(5-bromo-2-fluorophenyl)-4-methylthiophene-2-carboxylic acid?
The canonical SMILES for 3-amino-5-(5-bromo-2-fluorophenyl)-4-methylthiophene-2-carboxylic acid is Cc1c(-c2cc(Br)ccc2F)sc(C(=O)O)c1N.
What is the InChIKey of 3-amino-5-(5-bromo-2-fluorophenyl)-4-methylthiophene-2-carboxylic acid?
The InChIKey is YQIYGBXIVAIUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFNO2S/c1-5-9(15)11(12(16)17)18-10(5)7-4-6(13)2-3-8(7)14/h2-4H,15H2,1H3,(H,16,17).
What are the key properties of 3-amino-5-(5-bromo-2-fluorophenyl)-4-methylthiophene-2-carboxylic acid?
3-amino-5-(5-bromo-2-fluorophenyl)-4-methylthiophene-2-carboxylic acid has a molecular weight of 330.18 g/mol, XLogP of 3.91, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(5-bromo-2-fluorophenyl)-4-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 83035784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).