3-(3,4,5-trimethoxyphenyl)-5-[5-[(2,4,5-trimethylphenyl)sulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole

C25H26N2O7S — CID 53077233

IUPAC3-(3,4,5-trimethoxyphenyl)-5-[5-[(2,4,5-trimethylphenyl)sulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole
SMILESCOc1cc(-c2noc(-c3ccc(CS(=O)(=O)c4cc(C)c(C)cc4C)o3)n2)cc(OC)c1OC
InChIInChI=1S/C25H26N2O7S/c1-14-9-16(3)22(10-15(14)2)35(28,29)13-18-7-8-19(33-18)25-26-24(27-34-25)17-11-20(30-4)23(32-6)21(12-17)31-5/h7-12H,13H2,1-6H3
InChIKeyVJSARQNWMWEZAC-UHFFFAOYSA-N
MW498.56 g/mol
LogP4.92
Rot. Bonds8

About 3-(3,4,5-trimethoxyphenyl)-5-[5-[(2,4,5-trimethylphenyl)sulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole

3-(3,4,5-trimethoxyphenyl)-5-[5-[(2,4,5-trimethylphenyl)sulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole (PubChem CID 53077233) has the molecular formula C25H26N2O7S and a molecular weight of 498.56 g/mol. Its IUPAC name is 3-(3,4,5-trimethoxyphenyl)-5-[5-[(2,4,5-trimethylphenyl)sulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3,4,5-trimethoxyphenyl)-5-[5-[(2,4,5-trimethylphenyl)sulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole
PubChem CID53077233
Molecular FormulaC25H26N2O7S
Molecular Weight498.56 g/mol
Exact Mass498.15
IUPAC Name3-(3,4,5-trimethoxyphenyl)-5-[5-[(2,4,5-trimethylphenyl)sulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole
SMILESCOc1cc(-c2noc(-c3ccc(CS(=O)(=O)c4cc(C)c(C)cc4C)o3)n2)cc(OC)c1OC
InChIInChI=1S/C25H26N2O7S/c1-14-9-16(3)22(10-15(14)2)35(28,29)13-18-7-8-19(33-18)25-26-24(27-34-25)17-11-20(30-4)23(32-6)21(12-17)31-5/h7-12H,13H2,1-6H3
InChIKeyVJSARQNWMWEZAC-UHFFFAOYSA-N
XLogP4.92
TPSA113.89 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4,5-trimethoxyphenyl)-5-[5-[(2,4,5-trimethylphenyl)sulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3,4,5-trimethoxyphenyl)-5-[5-[(2,4,5-trimethylphenyl)sulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole (CID 53077233) is 3-(3,4,5-trimethoxyphenyl)-5-[5-[(2,4,5-trimethylphenyl)sulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3,4,5-trimethoxyphenyl)-5-[5-[(2,4,5-trimethylphenyl)sulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3,4,5-trimethoxyphenyl)-5-[5-[(2,4,5-trimethylphenyl)sulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole is COc1cc(-c2noc(-c3ccc(CS(=O)(=O)c4cc(C)c(C)cc4C)o3)n2)cc(OC)c1OC.
What is the InChIKey of 3-(3,4,5-trimethoxyphenyl)-5-[5-[(2,4,5-trimethylphenyl)sulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole?
The InChIKey is VJSARQNWMWEZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O7S/c1-14-9-16(3)22(10-15(14)2)35(28,29)13-18-7-8-19(33-18)25-26-24(27-34-25)17-11-20(30-4)23(32-6)21(12-17)31-5/h7-12H,13H2,1-6H3.
What are the key properties of 3-(3,4,5-trimethoxyphenyl)-5-[5-[(2,4,5-trimethylphenyl)sulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole?
3-(3,4,5-trimethoxyphenyl)-5-[5-[(2,4,5-trimethylphenyl)sulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole has a molecular weight of 498.56 g/mol, XLogP of 4.92, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,5-trimethoxyphenyl)-5-[5-[(2,4,5-trimethylphenyl)sulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 53077233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).