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

C16H10F2O3S — CID 168781014

IUPAC6-fluoro-3-(2-fluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylic acid
SMILESCOc1cccc(-c2c(C(=O)O)sc3cc(F)ccc23)c1F
InChIInChI=1S/C16H10F2O3S/c1-21-11-4-2-3-10(14(11)18)13-9-6-5-8(17)7-12(9)22-15(13)16(19)20/h2-7H,1H3,(H,19,20)
InChIKeyLTUSVQXTFPRAFB-UHFFFAOYSA-N
MW320.32 g/mol
LogP4.55
Rot. Bonds3

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

6-fluoro-3-(2-fluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylic acid (PubChem CID 168781014) has the molecular formula C16H10F2O3S and a molecular weight of 320.32 g/mol. Its IUPAC name is 6-fluoro-3-(2-fluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-3-(2-fluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylic acid
PubChem CID168781014
Molecular FormulaC16H10F2O3S
Molecular Weight320.32 g/mol
Exact Mass320.03
IUPAC Name6-fluoro-3-(2-fluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylic acid
SMILESCOc1cccc(-c2c(C(=O)O)sc3cc(F)ccc23)c1F
InChIInChI=1S/C16H10F2O3S/c1-21-11-4-2-3-10(14(11)18)13-9-6-5-8(17)7-12(9)22-15(13)16(19)20/h2-7H,1H3,(H,19,20)
InChIKeyLTUSVQXTFPRAFB-UHFFFAOYSA-N
XLogP4.55
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-Fluoro-3-(2,4,5-trifluoro-3-methoxyphenyl)benzo[b]thiophene-2-carboxylic Acid
CID 168780899
7-methoxy-4H,5H-naphtho[1,2-b]thiophene-2-carboxylic acid
CID 3691174
3-[3-(4-Chloro-3,5-Dimethylphenoxy)propyl]-1-Benzothiophene-2-Carboxylic Acid
CID 70680245
(2,6-Difluoro-3-hydroxyphenyl)-[5-(4-methoxy-3,5-dimethylphenyl)thiophen-2-yl]methanone
CID 122652945
3-(3-(Naphthalen-1-yloxy)propyl)benzo[b]thiophene-2-carboxylic acid
CID 71545164
[5-(3-Methoxyphenyl)thiophen-2-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
CID 122652904
[5-(4-Methoxy-3,5-dimethylphenyl)thiophen-2-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
CID 122652915
[5-(4-Methoxyphenyl)thiophen-2-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
CID 122652930
[5-(2-Methoxyphenyl)thiophen-2-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
CID 122652976
2-Ethyl-3-(4-methoxybenzoyl)benzo[b]-thiophene
CID 129781980
Ethyl 3-methyl-6-phenoxy-1-benzothiophene-2-carboxylate
CID 132022548
3-[5-[[3-(2-Fluoro-5-methoxyphenyl)phenyl]methoxy]thiophen-2-yl]propanoic acid
CID 137632053

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-(2-fluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 6-fluoro-3-(2-fluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylic acid (CID 168781014) is 6-fluoro-3-(2-fluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 6-fluoro-3-(2-fluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 6-fluoro-3-(2-fluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylic acid is COc1cccc(-c2c(C(=O)O)sc3cc(F)ccc23)c1F.
What is the InChIKey of 6-fluoro-3-(2-fluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylic acid?
The InChIKey is LTUSVQXTFPRAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F2O3S/c1-21-11-4-2-3-10(14(11)18)13-9-6-5-8(17)7-12(9)22-15(13)16(19)20/h2-7H,1H3,(H,19,20).
What are the key properties of 6-fluoro-3-(2-fluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylic acid?
6-fluoro-3-(2-fluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylic acid has a molecular weight of 320.32 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-(2-fluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 168781014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).