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

C18H13N3O2S — CID 44590242

IUPAC3-[[5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1cccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)c1
InChIInChI=1S/C18H13N3O2S/c19-10-12-2-1-3-13(8-12)11-24-18-21-20-17(23-18)15-4-5-16-14(9-15)6-7-22-16/h1-5,8-9H,6-7,11H2
InChIKeyNNPRJRPWSRTLKN-UHFFFAOYSA-N
MW335.39 g/mol
LogP3.84
Rot. Bonds4

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

3-[[5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile (PubChem CID 44590242) has the molecular formula C18H13N3O2S and a molecular weight of 335.39 g/mol. Its IUPAC name is 3-[[5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name3-[[5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile
PubChem CID44590242
Molecular FormulaC18H13N3O2S
Molecular Weight335.39 g/mol
Exact Mass335.07
IUPAC Name3-[[5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1cccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)c1
InChIInChI=1S/C18H13N3O2S/c19-10-12-2-1-3-13(8-12)11-24-18-21-20-17(23-18)15-4-5-16-14(9-15)6-7-22-16/h1-5,8-9H,6-7,11H2
InChIKeyNNPRJRPWSRTLKN-UHFFFAOYSA-N
XLogP3.84
TPSA71.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 3-[[5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile (CID 44590242) is 3-[[5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 3-[[5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 3-[[5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile is N#Cc1cccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)c1.
What is the InChIKey of 3-[[5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile?
The InChIKey is NNPRJRPWSRTLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O2S/c19-10-12-2-1-3-13(8-12)11-24-18-21-20-17(23-18)15-4-5-16-14(9-15)6-7-22-16/h1-5,8-9H,6-7,11H2.
What are the key properties of 3-[[5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile?
3-[[5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile has a molecular weight of 335.39 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 44590242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).