2-[4-[4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-oxobutanoyl]-2-methoxyphenoxy]acetic acid

C26H20FNO6S — CID 153217171

IUPAC2-[4-[4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-oxobutanoyl]-2-methoxyphenoxy]acetic acid
SMILESCOc1cc(C(=O)CCC(=O)c2cccc(-c3csc4c(F)cccc34)n2)ccc1OCC(=O)O
InChIInChI=1S/C26H20FNO6S/c1-33-24-12-15(8-11-23(24)34-13-25(31)32)21(29)9-10-22(30)20-7-3-6-19(28-20)17-14-35-26-16(17)4-2-5-18(26)27/h2-8,11-12,14H,9-10,13H2,1H3,(H,31,32)
InChIKeyWMYAEUOYOIUTOG-UHFFFAOYSA-N
MW493.51 g/mol
LogP5.42
Rot. Bonds10

About 2-[4-[4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-oxobutanoyl]-2-methoxyphenoxy]acetic acid

2-[4-[4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-oxobutanoyl]-2-methoxyphenoxy]acetic acid (PubChem CID 153217171) has the molecular formula C26H20FNO6S and a molecular weight of 493.51 g/mol. Its IUPAC name is 2-[4-[4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-oxobutanoyl]-2-methoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-oxobutanoyl]-2-methoxyphenoxy]acetic acid
PubChem CID153217171
Molecular FormulaC26H20FNO6S
Molecular Weight493.51 g/mol
Exact Mass493.10
IUPAC Name2-[4-[4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-oxobutanoyl]-2-methoxyphenoxy]acetic acid
SMILESCOc1cc(C(=O)CCC(=O)c2cccc(-c3csc4c(F)cccc34)n2)ccc1OCC(=O)O
InChIInChI=1S/C26H20FNO6S/c1-33-24-12-15(8-11-23(24)34-13-25(31)32)21(29)9-10-22(30)20-7-3-6-19(28-20)17-14-35-26-16(17)4-2-5-18(26)27/h2-8,11-12,14H,9-10,13H2,1H3,(H,31,32)
InChIKeyWMYAEUOYOIUTOG-UHFFFAOYSA-N
XLogP5.42
TPSA102.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.51
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-oxobutanoyl]-2-methoxyphenoxy]acetic acid?
The IUPAC name of 2-[4-[4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-oxobutanoyl]-2-methoxyphenoxy]acetic acid (CID 153217171) is 2-[4-[4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-oxobutanoyl]-2-methoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-oxobutanoyl]-2-methoxyphenoxy]acetic acid?
The canonical SMILES for 2-[4-[4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-oxobutanoyl]-2-methoxyphenoxy]acetic acid is COc1cc(C(=O)CCC(=O)c2cccc(-c3csc4c(F)cccc34)n2)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-oxobutanoyl]-2-methoxyphenoxy]acetic acid?
The InChIKey is WMYAEUOYOIUTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FNO6S/c1-33-24-12-15(8-11-23(24)34-13-25(31)32)21(29)9-10-22(30)20-7-3-6-19(28-20)17-14-35-26-16(17)4-2-5-18(26)27/h2-8,11-12,14H,9-10,13H2,1H3,(H,31,32).
What are the key properties of 2-[4-[4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-oxobutanoyl]-2-methoxyphenoxy]acetic acid?
2-[4-[4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-oxobutanoyl]-2-methoxyphenoxy]acetic acid has a molecular weight of 493.51 g/mol, XLogP of 5.42, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-oxobutanoyl]-2-methoxyphenoxy]acetic acid is sourced from PubChem (CID 153217171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).