6-(2-anilino-1-fluoro-2-oxoethyl)-1-benzothiophene-2-carboxylic acid

C17H12FNO3S — CID 68692134

IUPAC6-(2-anilino-1-fluoro-2-oxoethyl)-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1cc2ccc(C(F)C(=O)Nc3ccccc3)cc2s1
InChIInChI=1S/C17H12FNO3S/c18-15(16(20)19-12-4-2-1-3-5-12)11-7-6-10-8-14(17(21)22)23-13(10)9-11/h1-9,15H,(H,19,20)(H,21,22)
InChIKeyQOIXNKGGNCUKMM-UHFFFAOYSA-N
MW329.35 g/mol
LogP4.25
Rot. Bonds4

About 6-(2-anilino-1-fluoro-2-oxoethyl)-1-benzothiophene-2-carboxylic acid

6-(2-anilino-1-fluoro-2-oxoethyl)-1-benzothiophene-2-carboxylic acid (PubChem CID 68692134) has the molecular formula C17H12FNO3S and a molecular weight of 329.35 g/mol. Its IUPAC name is 6-(2-anilino-1-fluoro-2-oxoethyl)-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name6-(2-anilino-1-fluoro-2-oxoethyl)-1-benzothiophene-2-carboxylic acid
PubChem CID68692134
Molecular FormulaC17H12FNO3S
Molecular Weight329.35 g/mol
Exact Mass329.05
IUPAC Name6-(2-anilino-1-fluoro-2-oxoethyl)-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1cc2ccc(C(F)C(=O)Nc3ccccc3)cc2s1
InChIInChI=1S/C17H12FNO3S/c18-15(16(20)19-12-4-2-1-3-5-12)11-7-6-10-8-14(17(21)22)23-13(10)9-11/h1-9,15H,(H,19,20)(H,21,22)
InChIKeyQOIXNKGGNCUKMM-UHFFFAOYSA-N
XLogP4.25
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(2-anilino-1-fluoro-2-oxoethyl)-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 6-(2-anilino-1-fluoro-2-oxoethyl)-1-benzothiophene-2-carboxylic acid (CID 68692134) is 6-(2-anilino-1-fluoro-2-oxoethyl)-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 6-(2-anilino-1-fluoro-2-oxoethyl)-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 6-(2-anilino-1-fluoro-2-oxoethyl)-1-benzothiophene-2-carboxylic acid is O=C(O)c1cc2ccc(C(F)C(=O)Nc3ccccc3)cc2s1.
What is the InChIKey of 6-(2-anilino-1-fluoro-2-oxoethyl)-1-benzothiophene-2-carboxylic acid?
The InChIKey is QOIXNKGGNCUKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FNO3S/c18-15(16(20)19-12-4-2-1-3-5-12)11-7-6-10-8-14(17(21)22)23-13(10)9-11/h1-9,15H,(H,19,20)(H,21,22).
What are the key properties of 6-(2-anilino-1-fluoro-2-oxoethyl)-1-benzothiophene-2-carboxylic acid?
6-(2-anilino-1-fluoro-2-oxoethyl)-1-benzothiophene-2-carboxylic acid has a molecular weight of 329.35 g/mol, XLogP of 4.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-anilino-1-fluoro-2-oxoethyl)-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 68692134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).