4-[2-(4-fluorophenyl)ethyl]-1-benzothiophene-2-carboxylic acid

C17H13FO2S — CID 129160723

IUPAC4-[2-(4-fluorophenyl)ethyl]-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1cc2c(CCc3ccc(F)cc3)cccc2s1
InChIInChI=1S/C17H13FO2S/c18-13-8-5-11(6-9-13)4-7-12-2-1-3-15-14(12)10-16(21-15)17(19)20/h1-3,5-6,8-10H,4,7H2,(H,19,20)
InChIKeyPHNBHZNJJKALPL-UHFFFAOYSA-N
MW300.35 g/mol
LogP4.52
Rot. Bonds4

About 4-[2-(4-fluorophenyl)ethyl]-1-benzothiophene-2-carboxylic acid

4-[2-(4-fluorophenyl)ethyl]-1-benzothiophene-2-carboxylic acid (PubChem CID 129160723) has the molecular formula C17H13FO2S and a molecular weight of 300.35 g/mol. Its IUPAC name is 4-[2-(4-fluorophenyl)ethyl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-(4-fluorophenyl)ethyl]-1-benzothiophene-2-carboxylic acid
PubChem CID129160723
Molecular FormulaC17H13FO2S
Molecular Weight300.35 g/mol
Exact Mass300.06
IUPAC Name4-[2-(4-fluorophenyl)ethyl]-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1cc2c(CCc3ccc(F)cc3)cccc2s1
InChIInChI=1S/C17H13FO2S/c18-13-8-5-11(6-9-13)4-7-12-2-1-3-15-14(12)10-16(21-15)17(19)20/h1-3,5-6,8-10H,4,7H2,(H,19,20)
InChIKeyPHNBHZNJJKALPL-UHFFFAOYSA-N
XLogP4.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluorophenyl)ethyl]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 4-[2-(4-fluorophenyl)ethyl]-1-benzothiophene-2-carboxylic acid (CID 129160723) is 4-[2-(4-fluorophenyl)ethyl]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 4-[2-(4-fluorophenyl)ethyl]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 4-[2-(4-fluorophenyl)ethyl]-1-benzothiophene-2-carboxylic acid is O=C(O)c1cc2c(CCc3ccc(F)cc3)cccc2s1.
What is the InChIKey of 4-[2-(4-fluorophenyl)ethyl]-1-benzothiophene-2-carboxylic acid?
The InChIKey is PHNBHZNJJKALPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FO2S/c18-13-8-5-11(6-9-13)4-7-12-2-1-3-15-14(12)10-16(21-15)17(19)20/h1-3,5-6,8-10H,4,7H2,(H,19,20).
What are the key properties of 4-[2-(4-fluorophenyl)ethyl]-1-benzothiophene-2-carboxylic acid?
4-[2-(4-fluorophenyl)ethyl]-1-benzothiophene-2-carboxylic acid has a molecular weight of 300.35 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluorophenyl)ethyl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 129160723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).