3-amino-5-(3,4-difluorophenyl)-4-methylthiophene-2-carboxylic acid

C12H9F2NO2S — CID 83034938

IUPAC3-amino-5-(3,4-difluorophenyl)-4-methylthiophene-2-carboxylic acid
SMILESCc1c(-c2ccc(F)c(F)c2)sc(C(=O)O)c1N
InChIInChI=1S/C12H9F2NO2S/c1-5-9(15)11(12(16)17)18-10(5)6-2-3-7(13)8(14)4-6/h2-4H,15H2,1H3,(H,16,17)
InChIKeyOWTQFBDGCXVHLH-UHFFFAOYSA-N
MW269.27 g/mol
LogP3.28
Rot. Bonds2

About 3-amino-5-(3,4-difluorophenyl)-4-methylthiophene-2-carboxylic acid

3-amino-5-(3,4-difluorophenyl)-4-methylthiophene-2-carboxylic acid (PubChem CID 83034938) has the molecular formula C12H9F2NO2S and a molecular weight of 269.27 g/mol. Its IUPAC name is 3-amino-5-(3,4-difluorophenyl)-4-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-amino-5-(3,4-difluorophenyl)-4-methylthiophene-2-carboxylic acid
PubChem CID83034938
Molecular FormulaC12H9F2NO2S
Molecular Weight269.27 g/mol
Exact Mass269.03
IUPAC Name3-amino-5-(3,4-difluorophenyl)-4-methylthiophene-2-carboxylic acid
SMILESCc1c(-c2ccc(F)c(F)c2)sc(C(=O)O)c1N
InChIInChI=1S/C12H9F2NO2S/c1-5-9(15)11(12(16)17)18-10(5)6-2-3-7(13)8(14)4-6/h2-4H,15H2,1H3,(H,16,17)
InChIKeyOWTQFBDGCXVHLH-UHFFFAOYSA-N
XLogP3.28
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(3,4-difluorophenyl)-4-methylthiophene-2-carboxylic acid?
The IUPAC name of 3-amino-5-(3,4-difluorophenyl)-4-methylthiophene-2-carboxylic acid (CID 83034938) is 3-amino-5-(3,4-difluorophenyl)-4-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-amino-5-(3,4-difluorophenyl)-4-methylthiophene-2-carboxylic acid?
The canonical SMILES for 3-amino-5-(3,4-difluorophenyl)-4-methylthiophene-2-carboxylic acid is Cc1c(-c2ccc(F)c(F)c2)sc(C(=O)O)c1N.
What is the InChIKey of 3-amino-5-(3,4-difluorophenyl)-4-methylthiophene-2-carboxylic acid?
The InChIKey is OWTQFBDGCXVHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2NO2S/c1-5-9(15)11(12(16)17)18-10(5)6-2-3-7(13)8(14)4-6/h2-4H,15H2,1H3,(H,16,17).
What are the key properties of 3-amino-5-(3,4-difluorophenyl)-4-methylthiophene-2-carboxylic acid?
3-amino-5-(3,4-difluorophenyl)-4-methylthiophene-2-carboxylic acid has a molecular weight of 269.27 g/mol, XLogP of 3.28, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(3,4-difluorophenyl)-4-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 83034938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).