3-(4-ethylsulfinylphenyl)-5-(5-methylfuran-2-yl)-1-benzofuran

C21H18O3S — CID 45482765

IUPAC3-(4-ethylsulfinylphenyl)-5-(5-methylfuran-2-yl)-1-benzofuran
SMILESCCS(=O)c1ccc(-c2coc3ccc(-c4ccc(C)o4)cc23)cc1
InChIInChI=1S/C21H18O3S/c1-3-25(22)17-8-5-15(6-9-17)19-13-23-21-11-7-16(12-18(19)21)20-10-4-14(2)24-20/h4-13H,3H2,1-2H3
InChIKeyNCGGCRHITOMNJS-UHFFFAOYSA-N
MW350.44 g/mol
LogP5.80
Rot. Bonds4

About 3-(4-ethylsulfinylphenyl)-5-(5-methylfuran-2-yl)-1-benzofuran

3-(4-ethylsulfinylphenyl)-5-(5-methylfuran-2-yl)-1-benzofuran (PubChem CID 45482765) has the molecular formula C21H18O3S and a molecular weight of 350.44 g/mol. Its IUPAC name is 3-(4-ethylsulfinylphenyl)-5-(5-methylfuran-2-yl)-1-benzofuran.

Molecular Properties

Compound Name3-(4-ethylsulfinylphenyl)-5-(5-methylfuran-2-yl)-1-benzofuran
PubChem CID45482765
Molecular FormulaC21H18O3S
Molecular Weight350.44 g/mol
Exact Mass350.10
IUPAC Name3-(4-ethylsulfinylphenyl)-5-(5-methylfuran-2-yl)-1-benzofuran
SMILESCCS(=O)c1ccc(-c2coc3ccc(-c4ccc(C)o4)cc23)cc1
InChIInChI=1S/C21H18O3S/c1-3-25(22)17-8-5-15(6-9-17)19-13-23-21-11-7-16(12-18(19)21)20-10-4-14(2)24-20/h4-13H,3H2,1-2H3
InChIKeyNCGGCRHITOMNJS-UHFFFAOYSA-N
XLogP5.80
TPSA43.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.44
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylsulfinylphenyl)-5-(5-methylfuran-2-yl)-1-benzofuran?
The IUPAC name of 3-(4-ethylsulfinylphenyl)-5-(5-methylfuran-2-yl)-1-benzofuran (CID 45482765) is 3-(4-ethylsulfinylphenyl)-5-(5-methylfuran-2-yl)-1-benzofuran.
What is the SMILES notation for 3-(4-ethylsulfinylphenyl)-5-(5-methylfuran-2-yl)-1-benzofuran?
The canonical SMILES for 3-(4-ethylsulfinylphenyl)-5-(5-methylfuran-2-yl)-1-benzofuran is CCS(=O)c1ccc(-c2coc3ccc(-c4ccc(C)o4)cc23)cc1.
What is the InChIKey of 3-(4-ethylsulfinylphenyl)-5-(5-methylfuran-2-yl)-1-benzofuran?
The InChIKey is NCGGCRHITOMNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O3S/c1-3-25(22)17-8-5-15(6-9-17)19-13-23-21-11-7-16(12-18(19)21)20-10-4-14(2)24-20/h4-13H,3H2,1-2H3.
What are the key properties of 3-(4-ethylsulfinylphenyl)-5-(5-methylfuran-2-yl)-1-benzofuran?
3-(4-ethylsulfinylphenyl)-5-(5-methylfuran-2-yl)-1-benzofuran has a molecular weight of 350.44 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylsulfinylphenyl)-5-(5-methylfuran-2-yl)-1-benzofuran is sourced from PubChem (CID 45482765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).