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

C17H11F3O3S — CID 168780948

IUPAC3-(3-ethoxy-2,6-difluorophenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
SMILESCCOc1ccc(F)c(-c2c(C(=O)O)sc3cc(F)ccc23)c1F
InChIInChI=1S/C17H11F3O3S/c1-2-23-11-6-5-10(19)14(15(11)20)13-9-4-3-8(18)7-12(9)24-16(13)17(21)22/h3-7H,2H2,1H3,(H,21,22)
InChIKeyLKVXSPNLWPPTLC-UHFFFAOYSA-N
MW352.33 g/mol
LogP5.08
Rot. Bonds4

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

3-(3-ethoxy-2,6-difluorophenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid (PubChem CID 168780948) has the molecular formula C17H11F3O3S and a molecular weight of 352.33 g/mol. Its IUPAC name is 3-(3-ethoxy-2,6-difluorophenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-ethoxy-2,6-difluorophenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
PubChem CID168780948
Molecular FormulaC17H11F3O3S
Molecular Weight352.33 g/mol
Exact Mass352.04
IUPAC Name3-(3-ethoxy-2,6-difluorophenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
SMILESCCOc1ccc(F)c(-c2c(C(=O)O)sc3cc(F)ccc23)c1F
InChIInChI=1S/C17H11F3O3S/c1-2-23-11-6-5-10(19)14(15(11)20)13-9-4-3-8(18)7-12(9)24-16(13)17(21)22/h3-7H,2H2,1H3,(H,21,22)
InChIKeyLKVXSPNLWPPTLC-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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Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxy-2,6-difluorophenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-(3-ethoxy-2,6-difluorophenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid (CID 168780948) is 3-(3-ethoxy-2,6-difluorophenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-(3-ethoxy-2,6-difluorophenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-(3-ethoxy-2,6-difluorophenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid is CCOc1ccc(F)c(-c2c(C(=O)O)sc3cc(F)ccc23)c1F.
What is the InChIKey of 3-(3-ethoxy-2,6-difluorophenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid?
The InChIKey is LKVXSPNLWPPTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3O3S/c1-2-23-11-6-5-10(19)14(15(11)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-2,6-difluorophenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid?
3-(3-ethoxy-2,6-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-2,6-difluorophenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 168780948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).