2-benzylsulfanyl-5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazole

C17H14N2O2S — CID 44590955

IUPAC2-benzylsulfanyl-5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazole
SMILESc1ccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)cc1
InChIInChI=1S/C17H14N2O2S/c1-2-4-12(5-3-1)11-22-17-19-18-16(21-17)14-6-7-15-13(10-14)8-9-20-15/h1-7,10H,8-9,11H2
InChIKeyVXZODNVXXLDPQR-UHFFFAOYSA-N
MW310.38 g/mol
LogP3.96
Rot. Bonds4

About 2-benzylsulfanyl-5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazole

2-benzylsulfanyl-5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazole (PubChem CID 44590955) has the molecular formula C17H14N2O2S and a molecular weight of 310.38 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-benzylsulfanyl-5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazole
PubChem CID44590955
Molecular FormulaC17H14N2O2S
Molecular Weight310.38 g/mol
Exact Mass310.08
IUPAC Name2-benzylsulfanyl-5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazole
SMILESc1ccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)cc1
InChIInChI=1S/C17H14N2O2S/c1-2-4-12(5-3-1)11-22-17-19-18-16(21-17)14-6-7-15-13(10-14)8-9-20-15/h1-7,10H,8-9,11H2
InChIKeyVXZODNVXXLDPQR-UHFFFAOYSA-N
XLogP3.96
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-benzylsulfanyl-5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-benzylsulfanyl-5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazole (CID 44590955) is 2-benzylsulfanyl-5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-benzylsulfanyl-5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-benzylsulfanyl-5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazole is c1ccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)cc1.
What is the InChIKey of 2-benzylsulfanyl-5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazole?
The InChIKey is VXZODNVXXLDPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2S/c1-2-4-12(5-3-1)11-22-17-19-18-16(21-17)14-6-7-15-13(10-14)8-9-20-15/h1-7,10H,8-9,11H2.
What are the key properties of 2-benzylsulfanyl-5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazole?
2-benzylsulfanyl-5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazole has a molecular weight of 310.38 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 44590955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).