3-(4-chloro-3-ethoxy-2-fluorophenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid

C17H11ClF2O3S — CID 168780839

IUPAC3-(4-chloro-3-ethoxy-2-fluorophenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
SMILESCCOc1c(Cl)ccc(-c2c(C(=O)O)sc3cc(F)ccc23)c1F
InChIInChI=1S/C17H11ClF2O3S/c1-2-23-15-11(18)6-5-10(14(15)20)13-9-4-3-8(19)7-12(9)24-16(13)17(21)22/h3-7H,2H2,1H3,(H,21,22)
InChIKeyWWNLSLHJVKSWRF-UHFFFAOYSA-N
MW368.79 g/mol
LogP5.60
Rot. Bonds4

About 3-(4-chloro-3-ethoxy-2-fluorophenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid

3-(4-chloro-3-ethoxy-2-fluorophenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid (PubChem CID 168780839) has the molecular formula C17H11ClF2O3S and a molecular weight of 368.79 g/mol. Its IUPAC name is 3-(4-chloro-3-ethoxy-2-fluorophenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-chloro-3-ethoxy-2-fluorophenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
PubChem CID168780839
Molecular FormulaC17H11ClF2O3S
Molecular Weight368.79 g/mol
Exact Mass368.01
IUPAC Name3-(4-chloro-3-ethoxy-2-fluorophenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
SMILESCCOc1c(Cl)ccc(-c2c(C(=O)O)sc3cc(F)ccc23)c1F
InChIInChI=1S/C17H11ClF2O3S/c1-2-23-15-11(18)6-5-10(14(15)20)13-9-4-3-8(19)7-12(9)24-16(13)17(21)22/h3-7H,2H2,1H3,(H,21,22)
InChIKeyWWNLSLHJVKSWRF-UHFFFAOYSA-N
XLogP5.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.79
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-chloro-2,6-difluoro-3-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
CID 168781023
6-fluoro-3-(2,3,5,6-tetrafluorophenyl)-1-benzothiophene-2-carboxylic acid
CID 168780834
3-(2,4-difluoro-5-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
CID 168780985
6-chloro-3-(4-chloro-2-fluoro-5-methylphenyl)-1-benzothiophene-2-carboxylic acid
CID 168780864
6-fluoro-3-(2,4,6-trifluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylic acid
CID 168780951
3-(2-chloro-6-fluoro-3-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
CID 168780917
3-(2,6-difluoro-3-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
CID 168780930
6-fluoro-3-(7-fluoro-2,3-dihydro-1H-inden-4-yl)-1-benzothiophene-2-carboxylic acid
CID 168781005
cyclobutylidene-[3-(5-ethoxy-2-fluorophenyl)-6-fluoro-1-benzothiophen-2-yl]methanol
CID 168911536
3-(3,5-difluoro-4-hydroxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
CID 177019844
6-chloro-3-(2-chloro-3,5-difluorophenyl)-1-benzothiophene-2-carboxylic acid
CID 168780888
2-ethoxy-3,6-difluoro-1-benzothiophene
CID 130870288

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-ethoxy-2-fluorophenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-(4-chloro-3-ethoxy-2-fluorophenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid (CID 168780839) is 3-(4-chloro-3-ethoxy-2-fluorophenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-(4-chloro-3-ethoxy-2-fluorophenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-(4-chloro-3-ethoxy-2-fluorophenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid is CCOc1c(Cl)ccc(-c2c(C(=O)O)sc3cc(F)ccc23)c1F.
What is the InChIKey of 3-(4-chloro-3-ethoxy-2-fluorophenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid?
The InChIKey is WWNLSLHJVKSWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF2O3S/c1-2-23-15-11(18)6-5-10(14(15)20)13-9-4-3-8(19)7-12(9)24-16(13)17(21)22/h3-7H,2H2,1H3,(H,21,22).
What are the key properties of 3-(4-chloro-3-ethoxy-2-fluorophenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid?
3-(4-chloro-3-ethoxy-2-fluorophenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid has a molecular weight of 368.79 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-ethoxy-2-fluorophenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 168780839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).