[1-benzothiophen-2-yl-(3-bromo-4-fluorophenyl)methoxy]-tert-butyl-dimethylsilane

C21H24BrFOSSi — CID 58843564

IUPAC[1-benzothiophen-2-yl-(3-bromo-4-fluorophenyl)methoxy]-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OC(c1ccc(F)c(Br)c1)c1cc2ccccc2s1
InChIInChI=1S/C21H24BrFOSSi/c1-21(2,3)26(4,5)24-20(15-10-11-17(23)16(22)12-15)19-13-14-8-6-7-9-18(14)25-19/h6-13,20H,1-5H3
InChIKeyKWKRZXMNENZXMP-UHFFFAOYSA-N
MW451.48 g/mol
LogP7.91
Rot. Bonds4

About [1-benzothiophen-2-yl-(3-bromo-4-fluorophenyl)methoxy]-tert-butyl-dimethylsilane

[1-benzothiophen-2-yl-(3-bromo-4-fluorophenyl)methoxy]-tert-butyl-dimethylsilane (PubChem CID 58843564) has the molecular formula C21H24BrFOSSi and a molecular weight of 451.48 g/mol. Its IUPAC name is [1-benzothiophen-2-yl-(3-bromo-4-fluorophenyl)methoxy]-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[1-benzothiophen-2-yl-(3-bromo-4-fluorophenyl)methoxy]-tert-butyl-dimethylsilane
PubChem CID58843564
Molecular FormulaC21H24BrFOSSi
Molecular Weight451.48 g/mol
Exact Mass450.05
IUPAC Name[1-benzothiophen-2-yl-(3-bromo-4-fluorophenyl)methoxy]-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OC(c1ccc(F)c(Br)c1)c1cc2ccccc2s1
InChIInChI=1S/C21H24BrFOSSi/c1-21(2,3)26(4,5)24-20(15-10-11-17(23)16(22)12-15)19-13-14-8-6-7-9-18(14)25-19/h6-13,20H,1-5H3
InChIKeyKWKRZXMNENZXMP-UHFFFAOYSA-N
XLogP7.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.48
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-benzothiophen-2-yl-(3-bromo-4-fluorophenyl)methoxy]-tert-butyl-dimethylsilane?
The IUPAC name of [1-benzothiophen-2-yl-(3-bromo-4-fluorophenyl)methoxy]-tert-butyl-dimethylsilane (CID 58843564) is [1-benzothiophen-2-yl-(3-bromo-4-fluorophenyl)methoxy]-tert-butyl-dimethylsilane.
What is the SMILES notation for [1-benzothiophen-2-yl-(3-bromo-4-fluorophenyl)methoxy]-tert-butyl-dimethylsilane?
The canonical SMILES for [1-benzothiophen-2-yl-(3-bromo-4-fluorophenyl)methoxy]-tert-butyl-dimethylsilane is CC(C)(C)[Si](C)(C)OC(c1ccc(F)c(Br)c1)c1cc2ccccc2s1.
What is the InChIKey of [1-benzothiophen-2-yl-(3-bromo-4-fluorophenyl)methoxy]-tert-butyl-dimethylsilane?
The InChIKey is KWKRZXMNENZXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrFOSSi/c1-21(2,3)26(4,5)24-20(15-10-11-17(23)16(22)12-15)19-13-14-8-6-7-9-18(14)25-19/h6-13,20H,1-5H3.
What are the key properties of [1-benzothiophen-2-yl-(3-bromo-4-fluorophenyl)methoxy]-tert-butyl-dimethylsilane?
[1-benzothiophen-2-yl-(3-bromo-4-fluorophenyl)methoxy]-tert-butyl-dimethylsilane has a molecular weight of 451.48 g/mol, XLogP of 7.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-benzothiophen-2-yl-(3-bromo-4-fluorophenyl)methoxy]-tert-butyl-dimethylsilane is sourced from PubChem (CID 58843564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).