3-(3-ethoxy-2,4-difluorophenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid

C17H11F3O3S — CID 168780928

IUPAC3-(3-ethoxy-2,4-difluorophenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
SMILESCCOc1c(F)ccc(-c2c(C(=O)O)sc3cc(F)ccc23)c1F
InChIInChI=1S/C17H11F3O3S/c1-2-23-15-11(19)6-5-10(14(15)20)13-9-4-3-8(18)7-12(9)24-16(13)17(21)22/h3-7H,2H2,1H3,(H,21,22)
InChIKeyORWXJPCSZPDKMM-UHFFFAOYSA-N
MW352.33 g/mol
LogP5.08
Rot. Bonds4

About 3-(3-ethoxy-2,4-difluorophenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid

3-(3-ethoxy-2,4-difluorophenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid (PubChem CID 168780928) has the molecular formula C17H11F3O3S and a molecular weight of 352.33 g/mol. Its IUPAC name is 3-(3-ethoxy-2,4-difluorophenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-ethoxy-2,4-difluorophenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
PubChem CID168780928
Molecular FormulaC17H11F3O3S
Molecular Weight352.33 g/mol
Exact Mass352.04
IUPAC Name3-(3-ethoxy-2,4-difluorophenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
SMILESCCOc1c(F)ccc(-c2c(C(=O)O)sc3cc(F)ccc23)c1F
InChIInChI=1S/C17H11F3O3S/c1-2-23-15-11(19)6-5-10(14(15)20)13-9-4-3-8(18)7-12(9)24-16(13)17(21)22/h3-7H,2H2,1H3,(H,21,22)
InChIKeyORWXJPCSZPDKMM-UHFFFAOYSA-N
XLogP5.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.33
LogP ≤ 55.08
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
3-[3-(4-Chloro-3,5-Dimethylphenoxy)propyl]-1-Benzothiophene-2-Carboxylic Acid
CID 70680245
(E)-3-[7-(2-Ethoxy-3,5-diisopropyl-phenyl)-benzo[b]thiophen-2-yl]-but-2-enoic acid
CID 10273806
7-(4-Fluoro-2,6-dimethylbenzyloxy)-4-(thiophen-3-yl)-2-naphthoic acid
CID 42628974
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-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
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
(E)-3-(1-benzothiophen-3-yl)-1-(3-ethoxyphenyl)prop-2-en-1-one
CID 118732208
5-Methoxy-1-benzothiophene-2-carboxylic acid
CID 3008388

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxy-2,4-difluorophenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-(3-ethoxy-2,4-difluorophenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid (CID 168780928) is 3-(3-ethoxy-2,4-difluorophenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-(3-ethoxy-2,4-difluorophenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-(3-ethoxy-2,4-difluorophenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid is CCOc1c(F)ccc(-c2c(C(=O)O)sc3cc(F)ccc23)c1F.
What is the InChIKey of 3-(3-ethoxy-2,4-difluorophenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid?
The InChIKey is ORWXJPCSZPDKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3O3S/c1-2-23-15-11(19)6-5-10(14(15)20)13-9-4-3-8(18)7-12(9)24-16(13)17(21)22/h3-7H,2H2,1H3,(H,21,22).
What are the key properties of 3-(3-ethoxy-2,4-difluorophenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid?
3-(3-ethoxy-2,4-difluorophenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid has a molecular weight of 352.33 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxy-2,4-difluorophenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 168780928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).