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

C9H6FNO2S — CID 130816481

IUPAC2-amino-4-fluoro-1-benzothiophene-6-carboxylic acid
SMILESNc1cc2c(F)cc(C(=O)O)cc2s1
InChIInChI=1S/C9H6FNO2S/c10-6-1-4(9(12)13)2-7-5(6)3-8(11)14-7/h1-3H,11H2,(H,12,13)
InChIKeyNMMNBOHRYQVDLH-UHFFFAOYSA-N
MW211.22 g/mol
LogP2.32
Rot. Bonds1

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

2-amino-4-fluoro-1-benzothiophene-6-carboxylic acid (PubChem CID 130816481) has the molecular formula C9H6FNO2S and a molecular weight of 211.22 g/mol. Its IUPAC name is 2-amino-4-fluoro-1-benzothiophene-6-carboxylic acid.

Molecular Properties

Compound Name2-amino-4-fluoro-1-benzothiophene-6-carboxylic acid
PubChem CID130816481
Molecular FormulaC9H6FNO2S
Molecular Weight211.22 g/mol
Exact Mass211.01
IUPAC Name2-amino-4-fluoro-1-benzothiophene-6-carboxylic acid
SMILESNc1cc2c(F)cc(C(=O)O)cc2s1
InChIInChI=1S/C9H6FNO2S/c10-6-1-4(9(12)13)2-7-5(6)3-8(11)14-7/h1-3H,11H2,(H,12,13)
InChIKeyNMMNBOHRYQVDLH-UHFFFAOYSA-N
XLogP2.32
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-fluoro-1-benzothiophene-6-carboxylic acid?
The IUPAC name of 2-amino-4-fluoro-1-benzothiophene-6-carboxylic acid (CID 130816481) is 2-amino-4-fluoro-1-benzothiophene-6-carboxylic acid.
What is the SMILES notation for 2-amino-4-fluoro-1-benzothiophene-6-carboxylic acid?
The canonical SMILES for 2-amino-4-fluoro-1-benzothiophene-6-carboxylic acid is Nc1cc2c(F)cc(C(=O)O)cc2s1.
What is the InChIKey of 2-amino-4-fluoro-1-benzothiophene-6-carboxylic acid?
The InChIKey is NMMNBOHRYQVDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FNO2S/c10-6-1-4(9(12)13)2-7-5(6)3-8(11)14-7/h1-3H,11H2,(H,12,13).
What are the key properties of 2-amino-4-fluoro-1-benzothiophene-6-carboxylic acid?
2-amino-4-fluoro-1-benzothiophene-6-carboxylic acid has a molecular weight of 211.22 g/mol, XLogP of 2.32, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-fluoro-1-benzothiophene-6-carboxylic acid is sourced from PubChem (CID 130816481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).