3-(2,4,5-trifluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylic acid

C16H9F3O3S — CID 168780865

IUPAC3-(2,4,5-trifluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylic acid
SMILESCOc1c(F)c(F)cc(-c2c(C(=O)O)sc3ccccc23)c1F
InChIInChI=1S/C16H9F3O3S/c1-22-14-12(18)8(6-9(17)13(14)19)11-7-4-2-3-5-10(7)23-15(11)16(20)21/h2-6H,1H3,(H,20,21)
InChIKeyUJKVCBQEGHQTTK-UHFFFAOYSA-N
MW338.31 g/mol
LogP4.69
Rot. Bonds3

About 3-(2,4,5-trifluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylic acid

3-(2,4,5-trifluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylic acid (PubChem CID 168780865) has the molecular formula C16H9F3O3S and a molecular weight of 338.31 g/mol. Its IUPAC name is 3-(2,4,5-trifluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(2,4,5-trifluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylic acid
PubChem CID168780865
Molecular FormulaC16H9F3O3S
Molecular Weight338.31 g/mol
Exact Mass338.02
IUPAC Name3-(2,4,5-trifluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylic acid
SMILESCOc1c(F)c(F)cc(-c2c(C(=O)O)sc3ccccc23)c1F
InChIInChI=1S/C16H9F3O3S/c1-22-14-12(18)8(6-9(17)13(14)19)11-7-4-2-3-5-10(7)23-15(11)16(20)21/h2-6H,1H3,(H,20,21)
InChIKeyUJKVCBQEGHQTTK-UHFFFAOYSA-N
XLogP4.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.31
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4,5-trifluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-(2,4,5-trifluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylic acid (CID 168780865) is 3-(2,4,5-trifluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-(2,4,5-trifluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-(2,4,5-trifluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylic acid is COc1c(F)c(F)cc(-c2c(C(=O)O)sc3ccccc23)c1F.
What is the InChIKey of 3-(2,4,5-trifluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylic acid?
The InChIKey is UJKVCBQEGHQTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3O3S/c1-22-14-12(18)8(6-9(17)13(14)19)11-7-4-2-3-5-10(7)23-15(11)16(20)21/h2-6H,1H3,(H,20,21).
What are the key properties of 3-(2,4,5-trifluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylic acid?
3-(2,4,5-trifluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylic acid has a molecular weight of 338.31 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4,5-trifluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 168780865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).