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

C26H23FN2O5S — CID 157266731

IUPAC2-[4-[4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxybutanoyl]-2-methoxyphenoxy]acetamide
SMILESCOc1cc(C(=O)CCC(O)c2cccc(-c3csc4c(F)cccc34)n2)ccc1OCC(N)=O
InChIInChI=1S/C26H23FN2O5S/c1-33-24-12-15(8-11-23(24)34-13-25(28)32)21(30)9-10-22(31)20-7-3-6-19(29-20)17-14-35-26-16(17)4-2-5-18(26)27/h2-8,11-12,14,22,31H,9-10,13H2,1H3,(H2,28,32)
InChIKeyRLWZXPLRRLEKLL-UHFFFAOYSA-N
MW494.54 g/mol
LogP4.67
Rot. Bonds10

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

2-[4-[4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxybutanoyl]-2-methoxyphenoxy]acetamide (PubChem CID 157266731) has the molecular formula C26H23FN2O5S and a molecular weight of 494.54 g/mol. Its IUPAC name is 2-[4-[4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxybutanoyl]-2-methoxyphenoxy]acetamide.

Molecular Properties

Compound Name2-[4-[4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxybutanoyl]-2-methoxyphenoxy]acetamide
PubChem CID157266731
Molecular FormulaC26H23FN2O5S
Molecular Weight494.54 g/mol
Exact Mass494.13
IUPAC Name2-[4-[4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxybutanoyl]-2-methoxyphenoxy]acetamide
SMILESCOc1cc(C(=O)CCC(O)c2cccc(-c3csc4c(F)cccc34)n2)ccc1OCC(N)=O
InChIInChI=1S/C26H23FN2O5S/c1-33-24-12-15(8-11-23(24)34-13-25(28)32)21(30)9-10-22(31)20-7-3-6-19(29-20)17-14-35-26-16(17)4-2-5-18(26)27/h2-8,11-12,14,22,31H,9-10,13H2,1H3,(H2,28,32)
InChIKeyRLWZXPLRRLEKLL-UHFFFAOYSA-N
XLogP4.67
TPSA111.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.54
LogP ≤ 54.67
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]acetamide?
The IUPAC name of 2-[4-[4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxybutanoyl]-2-methoxyphenoxy]acetamide (CID 157266731) is 2-[4-[4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxybutanoyl]-2-methoxyphenoxy]acetamide.
What is the SMILES notation for 2-[4-[4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxybutanoyl]-2-methoxyphenoxy]acetamide?
The canonical SMILES for 2-[4-[4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxybutanoyl]-2-methoxyphenoxy]acetamide is COc1cc(C(=O)CCC(O)c2cccc(-c3csc4c(F)cccc34)n2)ccc1OCC(N)=O.
What is the InChIKey of 2-[4-[4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxybutanoyl]-2-methoxyphenoxy]acetamide?
The InChIKey is RLWZXPLRRLEKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O5S/c1-33-24-12-15(8-11-23(24)34-13-25(28)32)21(30)9-10-22(31)20-7-3-6-19(29-20)17-14-35-26-16(17)4-2-5-18(26)27/h2-8,11-12,14,22,31H,9-10,13H2,1H3,(H2,28,32).
What are the key properties of 2-[4-[4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxybutanoyl]-2-methoxyphenoxy]acetamide?
2-[4-[4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxybutanoyl]-2-methoxyphenoxy]acetamide has a molecular weight of 494.54 g/mol, XLogP of 4.67, 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]acetamide is sourced from PubChem (CID 157266731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).