6-fluoro-3-(3-methoxy-2-methylphenyl)-1-benzothiophene-2-carboxylic acid

C17H13FO3S — CID 168780894

IUPAC6-fluoro-3-(3-methoxy-2-methylphenyl)-1-benzothiophene-2-carboxylic acid
SMILESCOc1cccc(-c2c(C(=O)O)sc3cc(F)ccc23)c1C
InChIInChI=1S/C17H13FO3S/c1-9-11(4-3-5-13(9)21-2)15-12-7-6-10(18)8-14(12)22-16(15)17(19)20/h3-8H,1-2H3,(H,19,20)
InChIKeyACIVTWLIPMTILS-UHFFFAOYSA-N
MW316.35 g/mol
LogP4.72
Rot. Bonds3

About 6-fluoro-3-(3-methoxy-2-methylphenyl)-1-benzothiophene-2-carboxylic acid

6-fluoro-3-(3-methoxy-2-methylphenyl)-1-benzothiophene-2-carboxylic acid (PubChem CID 168780894) has the molecular formula C17H13FO3S and a molecular weight of 316.35 g/mol. Its IUPAC name is 6-fluoro-3-(3-methoxy-2-methylphenyl)-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-3-(3-methoxy-2-methylphenyl)-1-benzothiophene-2-carboxylic acid
PubChem CID168780894
Molecular FormulaC17H13FO3S
Molecular Weight316.35 g/mol
Exact Mass316.06
IUPAC Name6-fluoro-3-(3-methoxy-2-methylphenyl)-1-benzothiophene-2-carboxylic acid
SMILESCOc1cccc(-c2c(C(=O)O)sc3cc(F)ccc23)c1C
InChIInChI=1S/C17H13FO3S/c1-9-11(4-3-5-13(9)21-2)15-12-7-6-10(18)8-14(12)22-16(15)17(19)20/h3-8H,1-2H3,(H,19,20)
InChIKeyACIVTWLIPMTILS-UHFFFAOYSA-N
XLogP4.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-(3-methoxy-2-methylphenyl)-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 6-fluoro-3-(3-methoxy-2-methylphenyl)-1-benzothiophene-2-carboxylic acid (CID 168780894) is 6-fluoro-3-(3-methoxy-2-methylphenyl)-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 6-fluoro-3-(3-methoxy-2-methylphenyl)-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 6-fluoro-3-(3-methoxy-2-methylphenyl)-1-benzothiophene-2-carboxylic acid is COc1cccc(-c2c(C(=O)O)sc3cc(F)ccc23)c1C.
What is the InChIKey of 6-fluoro-3-(3-methoxy-2-methylphenyl)-1-benzothiophene-2-carboxylic acid?
The InChIKey is ACIVTWLIPMTILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FO3S/c1-9-11(4-3-5-13(9)21-2)15-12-7-6-10(18)8-14(12)22-16(15)17(19)20/h3-8H,1-2H3,(H,19,20).
What are the key properties of 6-fluoro-3-(3-methoxy-2-methylphenyl)-1-benzothiophene-2-carboxylic acid?
6-fluoro-3-(3-methoxy-2-methylphenyl)-1-benzothiophene-2-carboxylic acid has a molecular weight of 316.35 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-(3-methoxy-2-methylphenyl)-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 168780894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).