2-bromo-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]ethanone

C23H17BrFNO3S — CID 90061521

IUPAC2-bromo-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]ethanone
SMILESCOc1ccc(COc2cc(C(=O)CBr)nc(-c3csc4c(F)cccc34)c2)cc1
InChIInChI=1S/C23H17BrFNO3S/c1-28-15-7-5-14(6-8-15)12-29-16-9-20(26-21(10-16)22(27)11-24)18-13-30-23-17(18)3-2-4-19(23)25/h2-10,13H,11-12H2,1H3
InChIKeyHAIIHFRTCXWYQP-UHFFFAOYSA-N
MW486.36 g/mol
LogP6.27
Rot. Bonds7

About 2-bromo-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]ethanone

2-bromo-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]ethanone (PubChem CID 90061521) has the molecular formula C23H17BrFNO3S and a molecular weight of 486.36 g/mol. Its IUPAC name is 2-bromo-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]ethanone
PubChem CID90061521
Molecular FormulaC23H17BrFNO3S
Molecular Weight486.36 g/mol
Exact Mass485.01
IUPAC Name2-bromo-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]ethanone
SMILESCOc1ccc(COc2cc(C(=O)CBr)nc(-c3csc4c(F)cccc34)c2)cc1
InChIInChI=1S/C23H17BrFNO3S/c1-28-15-7-5-14(6-8-15)12-29-16-9-20(26-21(10-16)22(27)11-24)18-13-30-23-17(18)3-2-4-19(23)25/h2-10,13H,11-12H2,1H3
InChIKeyHAIIHFRTCXWYQP-UHFFFAOYSA-N
XLogP6.27
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.36
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]ethanone?
The IUPAC name of 2-bromo-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]ethanone (CID 90061521) is 2-bromo-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]ethanone.
What is the SMILES notation for 2-bromo-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]ethanone?
The canonical SMILES for 2-bromo-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]ethanone is COc1ccc(COc2cc(C(=O)CBr)nc(-c3csc4c(F)cccc34)c2)cc1.
What is the InChIKey of 2-bromo-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]ethanone?
The InChIKey is HAIIHFRTCXWYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrFNO3S/c1-28-15-7-5-14(6-8-15)12-29-16-9-20(26-21(10-16)22(27)11-24)18-13-30-23-17(18)3-2-4-19(23)25/h2-10,13H,11-12H2,1H3.
What are the key properties of 2-bromo-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]ethanone?
2-bromo-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]ethanone has a molecular weight of 486.36 g/mol, XLogP of 6.27, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]ethanone is sourced from PubChem (CID 90061521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).