3-amino-5-(2-fluoro-4-methylphenyl)-4-methylthiophene-2-carboxylic acid

C13H12FNO2S — CID 83035985

IUPAC3-amino-5-(2-fluoro-4-methylphenyl)-4-methylthiophene-2-carboxylic acid
SMILESCc1ccc(-c2sc(C(=O)O)c(N)c2C)c(F)c1
InChIInChI=1S/C13H12FNO2S/c1-6-3-4-8(9(14)5-6)11-7(2)10(15)12(18-11)13(16)17/h3-5H,15H2,1-2H3,(H,16,17)
InChIKeyAERVGIVLHOTNNM-UHFFFAOYSA-N
MW265.31 g/mol
LogP3.45
Rot. Bonds2

About 3-amino-5-(2-fluoro-4-methylphenyl)-4-methylthiophene-2-carboxylic acid

3-amino-5-(2-fluoro-4-methylphenyl)-4-methylthiophene-2-carboxylic acid (PubChem CID 83035985) has the molecular formula C13H12FNO2S and a molecular weight of 265.31 g/mol. Its IUPAC name is 3-amino-5-(2-fluoro-4-methylphenyl)-4-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-amino-5-(2-fluoro-4-methylphenyl)-4-methylthiophene-2-carboxylic acid
PubChem CID83035985
Molecular FormulaC13H12FNO2S
Molecular Weight265.31 g/mol
Exact Mass265.06
IUPAC Name3-amino-5-(2-fluoro-4-methylphenyl)-4-methylthiophene-2-carboxylic acid
SMILESCc1ccc(-c2sc(C(=O)O)c(N)c2C)c(F)c1
InChIInChI=1S/C13H12FNO2S/c1-6-3-4-8(9(14)5-6)11-7(2)10(15)12(18-11)13(16)17/h3-5H,15H2,1-2H3,(H,16,17)
InChIKeyAERVGIVLHOTNNM-UHFFFAOYSA-N
XLogP3.45
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(2-fluoro-4-methylphenyl)-4-methylthiophene-2-carboxylic acid?
The IUPAC name of 3-amino-5-(2-fluoro-4-methylphenyl)-4-methylthiophene-2-carboxylic acid (CID 83035985) is 3-amino-5-(2-fluoro-4-methylphenyl)-4-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-amino-5-(2-fluoro-4-methylphenyl)-4-methylthiophene-2-carboxylic acid?
The canonical SMILES for 3-amino-5-(2-fluoro-4-methylphenyl)-4-methylthiophene-2-carboxylic acid is Cc1ccc(-c2sc(C(=O)O)c(N)c2C)c(F)c1.
What is the InChIKey of 3-amino-5-(2-fluoro-4-methylphenyl)-4-methylthiophene-2-carboxylic acid?
The InChIKey is AERVGIVLHOTNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO2S/c1-6-3-4-8(9(14)5-6)11-7(2)10(15)12(18-11)13(16)17/h3-5H,15H2,1-2H3,(H,16,17).
What are the key properties of 3-amino-5-(2-fluoro-4-methylphenyl)-4-methylthiophene-2-carboxylic acid?
3-amino-5-(2-fluoro-4-methylphenyl)-4-methylthiophene-2-carboxylic acid has a molecular weight of 265.31 g/mol, XLogP of 3.45, 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-fluoro-4-methylphenyl)-4-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 83035985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).