2-[3-(4-methoxyphenyl)-1-benzofuran-5-yl]-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole

C25H17F3N2O3S — CID 44590534

IUPAC2-[3-(4-methoxyphenyl)-1-benzofuran-5-yl]-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole
SMILESCOc1ccc(-c2coc3ccc(-c4nnc(SCc5cccc(C(F)(F)F)c5)o4)cc23)cc1
InChIInChI=1S/C25H17F3N2O3S/c1-31-19-8-5-16(6-9-19)21-13-32-22-10-7-17(12-20(21)22)23-29-30-24(33-23)34-14-15-3-2-4-18(11-15)25(26,27)28/h2-13H,14H2,1H3
InChIKeyKPFRWRFOYRGYFH-UHFFFAOYSA-N
MW482.48 g/mol
LogP7.47
Rot. Bonds6

About 2-[3-(4-methoxyphenyl)-1-benzofuran-5-yl]-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole

2-[3-(4-methoxyphenyl)-1-benzofuran-5-yl]-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 44590534) has the molecular formula C25H17F3N2O3S and a molecular weight of 482.48 g/mol. Its IUPAC name is 2-[3-(4-methoxyphenyl)-1-benzofuran-5-yl]-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[3-(4-methoxyphenyl)-1-benzofuran-5-yl]-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole
PubChem CID44590534
Molecular FormulaC25H17F3N2O3S
Molecular Weight482.48 g/mol
Exact Mass482.09
IUPAC Name2-[3-(4-methoxyphenyl)-1-benzofuran-5-yl]-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole
SMILESCOc1ccc(-c2coc3ccc(-c4nnc(SCc5cccc(C(F)(F)F)c5)o4)cc23)cc1
InChIInChI=1S/C25H17F3N2O3S/c1-31-19-8-5-16(6-9-19)21-13-32-22-10-7-17(12-20(21)22)23-29-30-24(33-23)34-14-15-3-2-4-18(11-15)25(26,27)28/h2-13H,14H2,1H3
InChIKeyKPFRWRFOYRGYFH-UHFFFAOYSA-N
XLogP7.47
TPSA61.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.48
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[3-(4-methoxyphenyl)-1-benzofuran-5-yl]-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole with MolForge

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Related Compounds

2-(2,3-Dihydro-1-benzofuran-5-yl)-5-[(3-fluorobenzyl)thio]-1,3,4-oxadiazole
CID 44590237
2-(2,3-Dihydro-1-benzofuran-5-yl)-5-[(4-methoxybenzyl)thio]-1,3,4-oxadiazole
CID 44590238
Oxadiazole derivative, 20g
CID 44590242
Oxadiazole derivative, 20i
CID 44590275
Oxadiazole derivative, 20h
CID 44590376
5-[[[5-(2,3-Dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazol-2-yl]thio]methyl]-2-methoxybenzonitrile
CID 44590378
Oxadiazole derivative, 20m
CID 44590379
2-(2,3-Dihydro-1-benzofuran-5-yl)-5-[[(3-fluorophenyl)thio]methyl]-1,3,4-oxadiazole
CID 44590415
2-(1-Benzofuran-5-yl)-5-[[4-methoxy-3-(trifluoromethyl)benzyl]thio]-1,3,4-oxadiazole
CID 44590416
2-[3-(4-Methoxyphenyl)-1-benzofuran-5-yl]-5-[[4-methoxy-3-(trifluoromethyl)benzyl]thio]-1,3,4-oxadiazole
CID 44590466
3-[[[5-[3-(4-Methoxyphenyl)-1-benzofuran-5-yl]-1,3,4-oxadiazol-2-yl]thio]methyl]benzonitrile
CID 44590535
2-(2,3-Dihydro-1-benzofuran-5-yl)-5-[(3-fluoro-4-methoxybenzyl)thio]-1,3,4-oxadiazole
CID 44590954

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methoxyphenyl)-1-benzofuran-5-yl]-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[3-(4-methoxyphenyl)-1-benzofuran-5-yl]-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole (CID 44590534) is 2-[3-(4-methoxyphenyl)-1-benzofuran-5-yl]-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[3-(4-methoxyphenyl)-1-benzofuran-5-yl]-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[3-(4-methoxyphenyl)-1-benzofuran-5-yl]-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole is COc1ccc(-c2coc3ccc(-c4nnc(SCc5cccc(C(F)(F)F)c5)o4)cc23)cc1.
What is the InChIKey of 2-[3-(4-methoxyphenyl)-1-benzofuran-5-yl]-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is KPFRWRFOYRGYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N2O3S/c1-31-19-8-5-16(6-9-19)21-13-32-22-10-7-17(12-20(21)22)23-29-30-24(33-23)34-14-15-3-2-4-18(11-15)25(26,27)28/h2-13H,14H2,1H3.
What are the key properties of 2-[3-(4-methoxyphenyl)-1-benzofuran-5-yl]-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole?
2-[3-(4-methoxyphenyl)-1-benzofuran-5-yl]-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 482.48 g/mol, XLogP of 7.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methoxyphenyl)-1-benzofuran-5-yl]-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 44590534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).