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

C16H11FO3S — CID 168780845

IUPAC3-(2-fluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylic acid
SMILESCOc1cccc(-c2c(C(=O)O)sc3ccccc23)c1F
InChIInChI=1S/C16H11FO3S/c1-20-11-7-4-6-10(14(11)17)13-9-5-2-3-8-12(9)21-15(13)16(18)19/h2-8H,1H3,(H,18,19)
InChIKeyAFEOXCZHPRSJEO-UHFFFAOYSA-N
MW302.33 g/mol
LogP4.41
Rot. Bonds3

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

3-(2-fluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylic acid (PubChem CID 168780845) has the molecular formula C16H11FO3S and a molecular weight of 302.33 g/mol. Its IUPAC name is 3-(2-fluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-fluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylic acid
PubChem CID168780845
Molecular FormulaC16H11FO3S
Molecular Weight302.33 g/mol
Exact Mass302.04
IUPAC Name3-(2-fluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylic acid
SMILESCOc1cccc(-c2c(C(=O)O)sc3ccccc23)c1F
InChIInChI=1S/C16H11FO3S/c1-20-11-7-4-6-10(14(11)17)13-9-5-2-3-8-12(9)21-15(13)16(18)19/h2-8H,1H3,(H,18,19)
InChIKeyAFEOXCZHPRSJEO-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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Related Compounds

3-(2,6-difluoro-3-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
CID 168780930
3-(2,4-difluoro-5-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
CID 168780985
2,2,2-trifluoro-1-[3-(2-phenylphenyl)-1-benzothiophen-2-yl]ethanone
CID 141435467
3,7-dimethoxy-1-benzothiophene-2-carboxylic acid
CID 83919270
2-(2-fluoro-3-methoxyphenyl)phenol
CID 53218569
3-(2-fluoro-3-methoxyphenyl)benzoic acid
CID 53216650
(3-phenyl-1-benzothiophen-2-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 50907273
6-fluoro-3-(2,4,6-trifluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylic acid
CID 168780951
2-(2-methoxyphenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 82276870
4-(2-fluoro-3-methoxyphenyl)-3-methylbenzoic acid
CID 53226448
2-methoxy-6-(2-methoxyphenyl)benzoic acid
CID 22380946
3-formyl-1-benzothiophene-2-carboxylic acid
CID 119088454

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-(2-fluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylic acid (CID 168780845) is 3-(2-fluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-(2-fluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-(2-fluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylic acid is COc1cccc(-c2c(C(=O)O)sc3ccccc23)c1F.
What is the InChIKey of 3-(2-fluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylic acid?
The InChIKey is AFEOXCZHPRSJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FO3S/c1-20-11-7-4-6-10(14(11)17)13-9-5-2-3-8-12(9)21-15(13)16(18)19/h2-8H,1H3,(H,18,19).
What are the key properties of 3-(2-fluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylic acid?
3-(2-fluoro-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 3-(2-fluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 168780845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).