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

C26H24FNO5S — CID 159812373

IUPAC1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methoxy-2-pyridinyl]-4-hydroxybutan-1-one
SMILESCOc1cc(-c2csc3c(F)cccc23)nc(C(O)CCC(=O)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C26H24FNO5S/c1-31-16-12-20(18-14-34-26-17(18)5-4-6-19(26)27)28-21(13-16)23(30)9-8-22(29)15-7-10-24(32-2)25(11-15)33-3/h4-7,10-14,23,30H,8-9H2,1-3H3
InChIKeyZZUINIOEINLQGL-UHFFFAOYSA-N
MW481.55 g/mol
LogP5.82
Rot. Bonds9

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

1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methoxy-2-pyridinyl]-4-hydroxybutan-1-one (PubChem CID 159812373) has the molecular formula C26H24FNO5S and a molecular weight of 481.55 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methoxy-2-pyridinyl]-4-hydroxybutan-1-one.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methoxy-2-pyridinyl]-4-hydroxybutan-1-one
PubChem CID159812373
Molecular FormulaC26H24FNO5S
Molecular Weight481.55 g/mol
Exact Mass481.14
IUPAC Name1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methoxy-2-pyridinyl]-4-hydroxybutan-1-one
SMILESCOc1cc(-c2csc3c(F)cccc23)nc(C(O)CCC(=O)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C26H24FNO5S/c1-31-16-12-20(18-14-34-26-17(18)5-4-6-19(26)27)28-21(13-16)23(30)9-8-22(29)15-7-10-24(32-2)25(11-15)33-3/h4-7,10-14,23,30H,8-9H2,1-3H3
InChIKeyZZUINIOEINLQGL-UHFFFAOYSA-N
XLogP5.82
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.55
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-methoxy-2-pyridinyl]-4-hydroxybutan-1-one?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methoxy-2-pyridinyl]-4-hydroxybutan-1-one (CID 159812373) is 1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methoxy-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-methoxy-2-pyridinyl]-4-hydroxybutan-1-one?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methoxy-2-pyridinyl]-4-hydroxybutan-1-one is COc1cc(-c2csc3c(F)cccc23)nc(C(O)CCC(=O)c2ccc(OC)c(OC)c2)c1.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methoxy-2-pyridinyl]-4-hydroxybutan-1-one?
The InChIKey is ZZUINIOEINLQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FNO5S/c1-31-16-12-20(18-14-34-26-17(18)5-4-6-19(26)27)28-21(13-16)23(30)9-8-22(29)15-7-10-24(32-2)25(11-15)33-3/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-methoxy-2-pyridinyl]-4-hydroxybutan-1-one?
1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methoxy-2-pyridinyl]-4-hydroxybutan-1-one has a molecular weight of 481.55 g/mol, XLogP of 5.82, 9 rotatable bonds, 1 hydrogen bond donors, and 7 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-methoxy-2-pyridinyl]-4-hydroxybutan-1-one is sourced from PubChem (CID 159812373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).