3-[[5-[3-(4-methoxyphenyl)-1-benzofuran-5-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile

C25H17N3O3S — CID 44590535

IUPAC3-[[5-[3-(4-methoxyphenyl)-1-benzofuran-5-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile
SMILESCOc1ccc(-c2coc3ccc(-c4nnc(SCc5cccc(C#N)c5)o4)cc23)cc1
InChIInChI=1S/C25H17N3O3S/c1-29-20-8-5-18(6-9-20)22-14-30-23-10-7-19(12-21(22)23)24-27-28-25(31-24)32-15-17-4-2-3-16(11-17)13-26/h2-12,14H,15H2,1H3
InChIKeyHEPWXBRJTLKQBU-UHFFFAOYSA-N
MW439.50 g/mol
LogP6.32
Rot. Bonds6

About 3-[[5-[3-(4-methoxyphenyl)-1-benzofuran-5-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile

3-[[5-[3-(4-methoxyphenyl)-1-benzofuran-5-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile (PubChem CID 44590535) has the molecular formula C25H17N3O3S and a molecular weight of 439.50 g/mol. Its IUPAC name is 3-[[5-[3-(4-methoxyphenyl)-1-benzofuran-5-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name3-[[5-[3-(4-methoxyphenyl)-1-benzofuran-5-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile
PubChem CID44590535
Molecular FormulaC25H17N3O3S
Molecular Weight439.50 g/mol
Exact Mass439.10
IUPAC Name3-[[5-[3-(4-methoxyphenyl)-1-benzofuran-5-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile
SMILESCOc1ccc(-c2coc3ccc(-c4nnc(SCc5cccc(C#N)c5)o4)cc23)cc1
InChIInChI=1S/C25H17N3O3S/c1-29-20-8-5-18(6-9-20)22-14-30-23-10-7-19(12-21(22)23)24-27-28-25(31-24)32-15-17-4-2-3-16(11-17)13-26/h2-12,14H,15H2,1H3
InChIKeyHEPWXBRJTLKQBU-UHFFFAOYSA-N
XLogP6.32
TPSA85.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.50
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[[5-[3-(4-methoxyphenyl)-1-benzofuran-5-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile 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-(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
Oxadiazole derivative, 20t
CID 44590534
2-(2,3-Dihydro-1-benzofuran-5-yl)-5-[(3-fluoro-4-methoxybenzyl)thio]-1,3,4-oxadiazole
CID 44590954
Oxadiazole derivative, 20a
CID 44590955

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[3-(4-methoxyphenyl)-1-benzofuran-5-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 3-[[5-[3-(4-methoxyphenyl)-1-benzofuran-5-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile (CID 44590535) is 3-[[5-[3-(4-methoxyphenyl)-1-benzofuran-5-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 3-[[5-[3-(4-methoxyphenyl)-1-benzofuran-5-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 3-[[5-[3-(4-methoxyphenyl)-1-benzofuran-5-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile is COc1ccc(-c2coc3ccc(-c4nnc(SCc5cccc(C#N)c5)o4)cc23)cc1.
What is the InChIKey of 3-[[5-[3-(4-methoxyphenyl)-1-benzofuran-5-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile?
The InChIKey is HEPWXBRJTLKQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N3O3S/c1-29-20-8-5-18(6-9-20)22-14-30-23-10-7-19(12-21(22)23)24-27-28-25(31-24)32-15-17-4-2-3-16(11-17)13-26/h2-12,14H,15H2,1H3.
What are the key properties of 3-[[5-[3-(4-methoxyphenyl)-1-benzofuran-5-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile?
3-[[5-[3-(4-methoxyphenyl)-1-benzofuran-5-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile has a molecular weight of 439.50 g/mol, XLogP of 6.32, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[3-(4-methoxyphenyl)-1-benzofuran-5-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 44590535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).