1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methyl-2-pyridinyl]-4-hydroxybutan-1-one

C26H24FNO4S — CID 159517820

IUPAC1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methyl-2-pyridinyl]-4-hydroxybutan-1-one
SMILESCOc1ccc(C(=O)CCC(O)c2cc(C)cc(-c3csc4c(F)cccc34)n2)cc1OC
InChIInChI=1S/C26H24FNO4S/c1-15-11-20(18-14-33-26-17(18)5-4-6-19(26)27)28-21(12-15)23(30)9-8-22(29)16-7-10-24(31-2)25(13-16)32-3/h4-7,10-14,23,30H,8-9H2,1-3H3
InChIKeyOITOHKSFBCGUMH-UHFFFAOYSA-N
MW465.55 g/mol
LogP6.12
Rot. Bonds8

About 1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methyl-2-pyridinyl]-4-hydroxybutan-1-one

1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methyl-2-pyridinyl]-4-hydroxybutan-1-one (PubChem CID 159517820) has the molecular formula C26H24FNO4S and a molecular weight of 465.55 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methyl-2-pyridinyl]-4-hydroxybutan-1-one.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methyl-2-pyridinyl]-4-hydroxybutan-1-one
PubChem CID159517820
Molecular FormulaC26H24FNO4S
Molecular Weight465.55 g/mol
Exact Mass465.14
IUPAC Name1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methyl-2-pyridinyl]-4-hydroxybutan-1-one
SMILESCOc1ccc(C(=O)CCC(O)c2cc(C)cc(-c3csc4c(F)cccc34)n2)cc1OC
InChIInChI=1S/C26H24FNO4S/c1-15-11-20(18-14-33-26-17(18)5-4-6-19(26)27)28-21(12-15)23(30)9-8-22(29)16-7-10-24(31-2)25(13-16)32-3/h4-7,10-14,23,30H,8-9H2,1-3H3
InChIKeyOITOHKSFBCGUMH-UHFFFAOYSA-N
XLogP6.12
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.55
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methyl-2-pyridinyl]-4-hydroxybutan-1-one?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methyl-2-pyridinyl]-4-hydroxybutan-1-one (CID 159517820) is 1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methyl-2-pyridinyl]-4-hydroxybutan-1-one.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methyl-2-pyridinyl]-4-hydroxybutan-1-one?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methyl-2-pyridinyl]-4-hydroxybutan-1-one is COc1ccc(C(=O)CCC(O)c2cc(C)cc(-c3csc4c(F)cccc34)n2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methyl-2-pyridinyl]-4-hydroxybutan-1-one?
The InChIKey is OITOHKSFBCGUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FNO4S/c1-15-11-20(18-14-33-26-17(18)5-4-6-19(26)27)28-21(12-15)23(30)9-8-22(29)16-7-10-24(31-2)25(13-16)32-3/h4-7,10-14,23,30H,8-9H2,1-3H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methyl-2-pyridinyl]-4-hydroxybutan-1-one?
1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methyl-2-pyridinyl]-4-hydroxybutan-1-one has a molecular weight of 465.55 g/mol, XLogP of 6.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methyl-2-pyridinyl]-4-hydroxybutan-1-one is sourced from PubChem (CID 159517820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).