3-(4-fluorophenoxy)-5-methoxy-6-methyl-1-benzothiophene-2-carboxylic acid

C17H13FO4S — CID 69179146

IUPAC3-(4-fluorophenoxy)-5-methoxy-6-methyl-1-benzothiophene-2-carboxylic acid
SMILESCOc1cc2c(Oc3ccc(F)cc3)c(C(=O)O)sc2cc1C
InChIInChI=1S/C17H13FO4S/c1-9-7-14-12(8-13(9)21-2)15(16(23-14)17(19)20)22-11-5-3-10(18)4-6-11/h3-8H,1-2H3,(H,19,20)
InChIKeyTXIHPOABJRBBOE-UHFFFAOYSA-N
MW332.35 g/mol
LogP4.85
Rot. Bonds4

About 3-(4-fluorophenoxy)-5-methoxy-6-methyl-1-benzothiophene-2-carboxylic acid

3-(4-fluorophenoxy)-5-methoxy-6-methyl-1-benzothiophene-2-carboxylic acid (PubChem CID 69179146) has the molecular formula C17H13FO4S and a molecular weight of 332.35 g/mol. Its IUPAC name is 3-(4-fluorophenoxy)-5-methoxy-6-methyl-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-fluorophenoxy)-5-methoxy-6-methyl-1-benzothiophene-2-carboxylic acid
PubChem CID69179146
Molecular FormulaC17H13FO4S
Molecular Weight332.35 g/mol
Exact Mass332.05
IUPAC Name3-(4-fluorophenoxy)-5-methoxy-6-methyl-1-benzothiophene-2-carboxylic acid
SMILESCOc1cc2c(Oc3ccc(F)cc3)c(C(=O)O)sc2cc1C
InChIInChI=1S/C17H13FO4S/c1-9-7-14-12(8-13(9)21-2)15(16(23-14)17(19)20)22-11-5-3-10(18)4-6-11/h3-8H,1-2H3,(H,19,20)
InChIKeyTXIHPOABJRBBOE-UHFFFAOYSA-N
XLogP4.85
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenoxy)-5-methoxy-6-methyl-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-(4-fluorophenoxy)-5-methoxy-6-methyl-1-benzothiophene-2-carboxylic acid (CID 69179146) is 3-(4-fluorophenoxy)-5-methoxy-6-methyl-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-(4-fluorophenoxy)-5-methoxy-6-methyl-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-(4-fluorophenoxy)-5-methoxy-6-methyl-1-benzothiophene-2-carboxylic acid is COc1cc2c(Oc3ccc(F)cc3)c(C(=O)O)sc2cc1C.
What is the InChIKey of 3-(4-fluorophenoxy)-5-methoxy-6-methyl-1-benzothiophene-2-carboxylic acid?
The InChIKey is TXIHPOABJRBBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FO4S/c1-9-7-14-12(8-13(9)21-2)15(16(23-14)17(19)20)22-11-5-3-10(18)4-6-11/h3-8H,1-2H3,(H,19,20).
What are the key properties of 3-(4-fluorophenoxy)-5-methoxy-6-methyl-1-benzothiophene-2-carboxylic acid?
3-(4-fluorophenoxy)-5-methoxy-6-methyl-1-benzothiophene-2-carboxylic acid has a molecular weight of 332.35 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenoxy)-5-methoxy-6-methyl-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 69179146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).