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]acetic acid

C52H45F2N3O11S2 — CID 157266729

IUPAC2-[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]acetic acid
SMILESCOc1cc(C(=O)CCC(O)c2cccc(-c3csc4c(F)cccc34)n2)ccc1OCC(=O)O.COc1cc(C(=O)CCC(O)c2cccc(-c3csc4c(F)cccc34)n2)ccc1OCC(N)=O
InChIInChI=1S/C26H23FN2O5S.C26H22FNO6S/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;1-33-24-12-15(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/h2-8,11-12,14,22,31H,9-10,13H2,1H3,(H2,28,32);2-8,11-12,14,22,30H,9-10,13H2,1H3,(H,31,32)
InChIKeyAYBUKAIHJCQAOH-UHFFFAOYSA-N
MW990.07 g/mol
LogP9.94
Rot. Bonds20

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]acetic acid

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]acetic acid (PubChem CID 157266729) has the molecular formula C52H45F2N3O11S2 and a molecular weight of 990.07 g/mol. Its IUPAC name is 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]acetic acid.

Molecular Properties

Compound Name2-[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]acetic acid
PubChem CID157266729
Molecular FormulaC52H45F2N3O11S2
Molecular Weight990.07 g/mol
Exact Mass989.25
IUPAC Name2-[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]acetic acid
SMILESCOc1cc(C(=O)CCC(O)c2cccc(-c3csc4c(F)cccc34)n2)ccc1OCC(=O)O.COc1cc(C(=O)CCC(O)c2cccc(-c3csc4c(F)cccc34)n2)ccc1OCC(N)=O
InChIInChI=1S/C26H23FN2O5S.C26H22FNO6S/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;1-33-24-12-15(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/h2-8,11-12,14,22,31H,9-10,13H2,1H3,(H2,28,32);2-8,11-12,14,22,30H,9-10,13H2,1H3,(H,31,32)
InChIKeyAYBUKAIHJCQAOH-UHFFFAOYSA-N
XLogP9.94
TPSA217.69 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500990.07
LogP ≤ 59.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 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]acetic acid with MolForge

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Related Compounds

N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-hydroxyethyl]-4-(3-hydroxypropoxy)-3-methoxybenzamide
CID 90061531
Methyl 2-(7-fluoro-1-benzothiophen-3-yl)-6-[1-hydroxy-2-[[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzoyl]amino]ethyl]pyridine-4-carboxylate
CID 90061656
2-[4-[[2-[6-(7-Fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-hydroxyethyl]carbamoyl]-2-methoxyphenoxy]acetic acid
CID 90061803
4-(2-amino-2-oxoethoxy)-N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-hydroxyethyl]-3-methoxybenzamide
CID 90061879
N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-hydroxyethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide
CID 90062199
N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-hydroxyethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 117924207
N-[1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-3-hydroxy-1-oxopropan-2-yl]-4-[2-[2-[2-(7-fluoro-1-benzothiophen-3-yl)-5-methyl-1,3,2-dioxaborinan-5-yl]ethoxy]ethoxy]-3-methoxybenzamide
CID 123417203
Ethane;2-[4-[[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-hydroxyethyl]carbamoyl]-2-methoxyphenoxy]ethyl 2,2,2-trifluoroacetate
CID 144580169
1-(3,4-Dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxybutan-1-one
CID 148401768
1-(3,4-Dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methyl-2-pyridinyl]-4-hydroxybutan-1-one
CID 149592302
1-[6-(7-Fluoro-1-benzothiophen-3-yl)-5-(trifluoromethoxy)-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione
CID 152805397
2-[4-[4-[6-(7-Fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-oxobutanoyl]-2-methoxyphenoxy]acetic acid
CID 153217171

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;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]acetamide;2-[4-[4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxybutanoyl]-2-methoxyphenoxy]acetic acid (CID 157266729) is 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]acetic acid.
What is the SMILES notation for 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]acetic acid?
The canonical SMILES for 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]acetic acid is COc1cc(C(=O)CCC(O)c2cccc(-c3csc4c(F)cccc34)n2)ccc1OCC(=O)O.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;2-[4-[4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxybutanoyl]-2-methoxyphenoxy]acetic acid?
The InChIKey is AYBUKAIHJCQAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O5S.C26H22FNO6S/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;1-33-24-12-15(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/h2-8,11-12,14,22,31H,9-10,13H2,1H3,(H2,28,32);2-8,11-12,14,22,30H,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]acetamide;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]acetamide;2-[4-[4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxybutanoyl]-2-methoxyphenoxy]acetic acid has a molecular weight of 990.07 g/mol, XLogP of 9.94, 20 rotatable bonds, 4 hydrogen bond donors, and 14 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;2-[4-[4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxybutanoyl]-2-methoxyphenoxy]acetic acid is sourced from PubChem (CID 157266729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).