2-[[5-ethenyl-6-(4-methylsulfonylphenoxy)-2-pyridin-2-ylbenzimidazol-1-yl]methoxy]ethyl-trimethylsilane

C27H31N3O4SSi — CID 57433533

IUPAC2-[[5-ethenyl-6-(4-methylsulfonylphenoxy)-2-pyridin-2-ylbenzimidazol-1-yl]methoxy]ethyl-trimethylsilane
SMILESC=Cc1cc2nc(-c3ccccn3)n(COCC[Si](C)(C)C)c2cc1Oc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C27H31N3O4SSi/c1-6-20-17-24-25(18-26(20)34-21-10-12-22(13-11-21)35(2,31)32)30(19-33-15-16-36(3,4)5)27(29-24)23-9-7-8-14-28-23/h6-14,17-18H,1,15-16,19H2,2-5H3
InChIKeyQSAGMAQEIBJOIJ-UHFFFAOYSA-N
MW521.72 g/mol
LogP6.25
Rot. Bonds10

About 2-[[5-ethenyl-6-(4-methylsulfonylphenoxy)-2-pyridin-2-ylbenzimidazol-1-yl]methoxy]ethyl-trimethylsilane

2-[[5-ethenyl-6-(4-methylsulfonylphenoxy)-2-pyridin-2-ylbenzimidazol-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 57433533) has the molecular formula C27H31N3O4SSi and a molecular weight of 521.72 g/mol. Its IUPAC name is 2-[[5-ethenyl-6-(4-methylsulfonylphenoxy)-2-pyridin-2-ylbenzimidazol-1-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[5-ethenyl-6-(4-methylsulfonylphenoxy)-2-pyridin-2-ylbenzimidazol-1-yl]methoxy]ethyl-trimethylsilane
PubChem CID57433533
Molecular FormulaC27H31N3O4SSi
Molecular Weight521.72 g/mol
Exact Mass521.18
IUPAC Name2-[[5-ethenyl-6-(4-methylsulfonylphenoxy)-2-pyridin-2-ylbenzimidazol-1-yl]methoxy]ethyl-trimethylsilane
SMILESC=Cc1cc2nc(-c3ccccn3)n(COCC[Si](C)(C)C)c2cc1Oc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C27H31N3O4SSi/c1-6-20-17-24-25(18-26(20)34-21-10-12-22(13-11-21)35(2,31)32)30(19-33-15-16-36(3,4)5)27(29-24)23-9-7-8-14-28-23/h6-14,17-18H,1,15-16,19H2,2-5H3
InChIKeyQSAGMAQEIBJOIJ-UHFFFAOYSA-N
XLogP6.25
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.72
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-ethenyl-6-(4-methylsulfonylphenoxy)-2-pyridin-2-ylbenzimidazol-1-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[5-ethenyl-6-(4-methylsulfonylphenoxy)-2-pyridin-2-ylbenzimidazol-1-yl]methoxy]ethyl-trimethylsilane (CID 57433533) is 2-[[5-ethenyl-6-(4-methylsulfonylphenoxy)-2-pyridin-2-ylbenzimidazol-1-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[5-ethenyl-6-(4-methylsulfonylphenoxy)-2-pyridin-2-ylbenzimidazol-1-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[5-ethenyl-6-(4-methylsulfonylphenoxy)-2-pyridin-2-ylbenzimidazol-1-yl]methoxy]ethyl-trimethylsilane is C=Cc1cc2nc(-c3ccccn3)n(COCC[Si](C)(C)C)c2cc1Oc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-[[5-ethenyl-6-(4-methylsulfonylphenoxy)-2-pyridin-2-ylbenzimidazol-1-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is QSAGMAQEIBJOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4SSi/c1-6-20-17-24-25(18-26(20)34-21-10-12-22(13-11-21)35(2,31)32)30(19-33-15-16-36(3,4)5)27(29-24)23-9-7-8-14-28-23/h6-14,17-18H,1,15-16,19H2,2-5H3.
What are the key properties of 2-[[5-ethenyl-6-(4-methylsulfonylphenoxy)-2-pyridin-2-ylbenzimidazol-1-yl]methoxy]ethyl-trimethylsilane?
2-[[5-ethenyl-6-(4-methylsulfonylphenoxy)-2-pyridin-2-ylbenzimidazol-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 521.72 g/mol, XLogP of 6.25, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-ethenyl-6-(4-methylsulfonylphenoxy)-2-pyridin-2-ylbenzimidazol-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 57433533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).