1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione

C25H20FNO4S — CID 90061854

IUPAC1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione
SMILESCOc1ccc(C(=O)CCC(=O)c2cccc(-c3csc4c(F)cccc34)n2)cc1OC
InChIInChI=1S/C25H20FNO4S/c1-30-23-12-9-15(13-24(23)31-2)21(28)10-11-22(29)20-8-4-7-19(27-20)17-14-32-25-16(17)5-3-6-18(25)26/h3-9,12-14H,10-11H2,1-2H3
InChIKeyOKNJPYKISFCYAW-UHFFFAOYSA-N
MW449.50 g/mol
LogP5.97
Rot. Bonds8

About 1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione

1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione (PubChem CID 90061854) has the molecular formula C25H20FNO4S and a molecular weight of 449.50 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione
PubChem CID90061854
Molecular FormulaC25H20FNO4S
Molecular Weight449.50 g/mol
Exact Mass449.11
IUPAC Name1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione
SMILESCOc1ccc(C(=O)CCC(=O)c2cccc(-c3csc4c(F)cccc34)n2)cc1OC
InChIInChI=1S/C25H20FNO4S/c1-30-23-12-9-15(13-24(23)31-2)21(28)10-11-22(29)20-8-4-7-19(27-20)17-14-32-25-16(17)5-3-6-18(25)26/h3-9,12-14H,10-11H2,1-2H3
InChIKeyOKNJPYKISFCYAW-UHFFFAOYSA-N
XLogP5.97
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.50
LogP ≤ 55.97
H-Bond Donors ≤ 50
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)-2-pyridinyl]butane-1,4-dione?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione (CID 90061854) is 1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione is COc1ccc(C(=O)CCC(=O)c2cccc(-c3csc4c(F)cccc34)n2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione?
The InChIKey is OKNJPYKISFCYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FNO4S/c1-30-23-12-9-15(13-24(23)31-2)21(28)10-11-22(29)20-8-4-7-19(27-20)17-14-32-25-16(17)5-3-6-18(25)26/h3-9,12-14H,10-11H2,1-2H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione?
1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione has a molecular weight of 449.50 g/mol, XLogP of 5.97, 8 rotatable bonds, 0 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)-2-pyridinyl]butane-1,4-dione is sourced from PubChem (CID 90061854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).