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

C23H19BrFNO3S — CID 90061527

IUPAC2-bromo-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]ethanol
SMILESCOc1ccc(COc2cc(-c3csc4c(F)cccc34)nc(C(O)CBr)c2)cc1
InChIInChI=1S/C23H19BrFNO3S/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/h2-10,13,22,27H,11-12H2,1H3
InChIKeyKJDZQNZZQGFDJN-UHFFFAOYSA-N
MW488.38 g/mol
LogP6.12
Rot. Bonds7

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

2-bromo-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]ethanol (PubChem CID 90061527) has the molecular formula C23H19BrFNO3S and a molecular weight of 488.38 g/mol. Its IUPAC name is 2-bromo-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]ethanol.

Molecular Properties

Compound Name2-bromo-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]ethanol
PubChem CID90061527
Molecular FormulaC23H19BrFNO3S
Molecular Weight488.38 g/mol
Exact Mass487.03
IUPAC Name2-bromo-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]ethanol
SMILESCOc1ccc(COc2cc(-c3csc4c(F)cccc34)nc(C(O)CBr)c2)cc1
InChIInChI=1S/C23H19BrFNO3S/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/h2-10,13,22,27H,11-12H2,1H3
InChIKeyKJDZQNZZQGFDJN-UHFFFAOYSA-N
XLogP6.12
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.38
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 90043086
CID 90043086
CID 90044206
CID 90044206
CID 90061520
CID 90061520
CID 90061521
CID 90061521
CID 90061526
CID 90061526
CID 90061528
CID 90061528
CID 90062059
CID 90062059
CID 117926616
CID 117926616
CID 130284321
CID 130284321
CID 144795947
CID 144795947
CID 11791956
CID 11791956
CID 79158714
CID 79158714

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]ethanol?
The IUPAC name of 2-bromo-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]ethanol (CID 90061527) is 2-bromo-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]ethanol.
What is the SMILES notation for 2-bromo-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]ethanol?
The canonical SMILES for 2-bromo-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]ethanol is COc1ccc(COc2cc(-c3csc4c(F)cccc34)nc(C(O)CBr)c2)cc1.
What is the InChIKey of 2-bromo-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]ethanol?
The InChIKey is KJDZQNZZQGFDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrFNO3S/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/h2-10,13,22,27H,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]ethanol?
2-bromo-1-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]ethanol has a molecular weight of 488.38 g/mol, XLogP of 6.12, 7 rotatable bonds, 1 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]ethanol is sourced from PubChem (CID 90061527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).