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

C26H22FNO6S — CID 157266730

IUPAC2-[4-[4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxybutanoyl]-2-methoxyphenoxy]acetic acid
SMILESCOc1cc(C(=O)CCC(O)c2cccc(-c3csc4c(F)cccc34)n2)ccc1OCC(=O)O
InChIInChI=1S/C26H22FNO6S/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/h2-8,11-12,14,22,30H,9-10,13H2,1H3,(H,31,32)
InChIKeyDZTZGOKGTPJOIM-UHFFFAOYSA-N
MW495.53 g/mol
LogP5.27
Rot. Bonds10

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

2-[4-[4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxybutanoyl]-2-methoxyphenoxy]acetic acid (PubChem CID 157266730) has the molecular formula C26H22FNO6S and a molecular weight of 495.53 g/mol. Its IUPAC name is 2-[4-[4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxybutanoyl]-2-methoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxybutanoyl]-2-methoxyphenoxy]acetic acid
PubChem CID157266730
Molecular FormulaC26H22FNO6S
Molecular Weight495.53 g/mol
Exact Mass495.12
IUPAC Name2-[4-[4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxybutanoyl]-2-methoxyphenoxy]acetic acid
SMILESCOc1cc(C(=O)CCC(O)c2cccc(-c3csc4c(F)cccc34)n2)ccc1OCC(=O)O
InChIInChI=1S/C26H22FNO6S/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/h2-8,11-12,14,22,30H,9-10,13H2,1H3,(H,31,32)
InChIKeyDZTZGOKGTPJOIM-UHFFFAOYSA-N
XLogP5.27
TPSA105.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.53
LogP ≤ 55.27
H-Bond Donors ≤ 52
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-hydroxybutanoyl]-2-methoxyphenoxy]acetic acid?
The IUPAC name of 2-[4-[4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxybutanoyl]-2-methoxyphenoxy]acetic acid (CID 157266730) is 2-[4-[4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxybutanoyl]-2-methoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxybutanoyl]-2-methoxyphenoxy]acetic acid?
The canonical SMILES for 2-[4-[4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxybutanoyl]-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-hydroxybutanoyl]-2-methoxyphenoxy]acetic acid?
The InChIKey is DZTZGOKGTPJOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FNO6S/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/h2-8,11-12,14,22,30H,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-hydroxybutanoyl]-2-methoxyphenoxy]acetic acid?
2-[4-[4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxybutanoyl]-2-methoxyphenoxy]acetic acid has a molecular weight of 495.53 g/mol, XLogP of 5.27, 10 rotatable bonds, 2 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-hydroxybutanoyl]-2-methoxyphenoxy]acetic acid is sourced from PubChem (CID 157266730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).