6-fluoro-3-(3-methoxyphenyl)-1-benzothiophene-2-carboxylic acid

C16H11FO3S — CID 168780887

IUPAC6-fluoro-3-(3-methoxyphenyl)-1-benzothiophene-2-carboxylic acid
SMILESCOc1cccc(-c2c(C(=O)O)sc3cc(F)ccc23)c1
InChIInChI=1S/C16H11FO3S/c1-20-11-4-2-3-9(7-11)14-12-6-5-10(17)8-13(12)21-15(14)16(18)19/h2-8H,1H3,(H,18,19)
InChIKeyJQMLZEVORNHDCK-UHFFFAOYSA-N
MW302.33 g/mol
LogP4.41
Rot. Bonds3

About 6-fluoro-3-(3-methoxyphenyl)-1-benzothiophene-2-carboxylic acid

6-fluoro-3-(3-methoxyphenyl)-1-benzothiophene-2-carboxylic acid (PubChem CID 168780887) has the molecular formula C16H11FO3S and a molecular weight of 302.33 g/mol. Its IUPAC name is 6-fluoro-3-(3-methoxyphenyl)-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-3-(3-methoxyphenyl)-1-benzothiophene-2-carboxylic acid
PubChem CID168780887
Molecular FormulaC16H11FO3S
Molecular Weight302.33 g/mol
Exact Mass302.04
IUPAC Name6-fluoro-3-(3-methoxyphenyl)-1-benzothiophene-2-carboxylic acid
SMILESCOc1cccc(-c2c(C(=O)O)sc3cc(F)ccc23)c1
InChIInChI=1S/C16H11FO3S/c1-20-11-4-2-3-9(7-11)14-12-6-5-10(17)8-13(12)21-15(14)16(18)19/h2-8H,1H3,(H,18,19)
InChIKeyJQMLZEVORNHDCK-UHFFFAOYSA-N
XLogP4.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-(3-methoxyphenyl)-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 6-fluoro-3-(3-methoxyphenyl)-1-benzothiophene-2-carboxylic acid (CID 168780887) is 6-fluoro-3-(3-methoxyphenyl)-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 6-fluoro-3-(3-methoxyphenyl)-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 6-fluoro-3-(3-methoxyphenyl)-1-benzothiophene-2-carboxylic acid is COc1cccc(-c2c(C(=O)O)sc3cc(F)ccc23)c1.
What is the InChIKey of 6-fluoro-3-(3-methoxyphenyl)-1-benzothiophene-2-carboxylic acid?
The InChIKey is JQMLZEVORNHDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FO3S/c1-20-11-4-2-3-9(7-11)14-12-6-5-10(17)8-13(12)21-15(14)16(18)19/h2-8H,1H3,(H,18,19).
What are the key properties of 6-fluoro-3-(3-methoxyphenyl)-1-benzothiophene-2-carboxylic acid?
6-fluoro-3-(3-methoxyphenyl)-1-benzothiophene-2-carboxylic acid has a molecular weight of 302.33 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-(3-methoxyphenyl)-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 168780887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).