2-benzylsulfanyl-5-(3-pyrrol-1-ylthiophen-2-yl)-1,3,4-oxadiazole

C17H13N3OS2 — CID 1484951

IUPAC2-benzylsulfanyl-5-(3-pyrrol-1-ylthiophen-2-yl)-1,3,4-oxadiazole
SMILESc1ccc(CSc2nnc(-c3sccc3-n3cccc3)o2)cc1
InChIInChI=1S/C17H13N3OS2/c1-2-6-13(7-3-1)12-23-17-19-18-16(21-17)15-14(8-11-22-15)20-9-4-5-10-20/h1-11H,12H2
InChIKeyJWNYLQSVBIWWSB-UHFFFAOYSA-N
MW339.45 g/mol
LogP4.88
Rot. Bonds5

About 2-benzylsulfanyl-5-(3-pyrrol-1-ylthiophen-2-yl)-1,3,4-oxadiazole

2-benzylsulfanyl-5-(3-pyrrol-1-ylthiophen-2-yl)-1,3,4-oxadiazole (PubChem CID 1484951) has the molecular formula C17H13N3OS2 and a molecular weight of 339.45 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-(3-pyrrol-1-ylthiophen-2-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-benzylsulfanyl-5-(3-pyrrol-1-ylthiophen-2-yl)-1,3,4-oxadiazole
PubChem CID1484951
Molecular FormulaC17H13N3OS2
Molecular Weight339.45 g/mol
Exact Mass339.05
IUPAC Name2-benzylsulfanyl-5-(3-pyrrol-1-ylthiophen-2-yl)-1,3,4-oxadiazole
SMILESc1ccc(CSc2nnc(-c3sccc3-n3cccc3)o2)cc1
InChIInChI=1S/C17H13N3OS2/c1-2-6-13(7-3-1)12-23-17-19-18-16(21-17)15-14(8-11-22-15)20-9-4-5-10-20/h1-11H,12H2
InChIKeyJWNYLQSVBIWWSB-UHFFFAOYSA-N
XLogP4.88
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.45
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5-(3-pyrrol-1-ylthiophen-2-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-benzylsulfanyl-5-(3-pyrrol-1-ylthiophen-2-yl)-1,3,4-oxadiazole (CID 1484951) is 2-benzylsulfanyl-5-(3-pyrrol-1-ylthiophen-2-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-benzylsulfanyl-5-(3-pyrrol-1-ylthiophen-2-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-benzylsulfanyl-5-(3-pyrrol-1-ylthiophen-2-yl)-1,3,4-oxadiazole is c1ccc(CSc2nnc(-c3sccc3-n3cccc3)o2)cc1.
What is the InChIKey of 2-benzylsulfanyl-5-(3-pyrrol-1-ylthiophen-2-yl)-1,3,4-oxadiazole?
The InChIKey is JWNYLQSVBIWWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3OS2/c1-2-6-13(7-3-1)12-23-17-19-18-16(21-17)15-14(8-11-22-15)20-9-4-5-10-20/h1-11H,12H2.
What are the key properties of 2-benzylsulfanyl-5-(3-pyrrol-1-ylthiophen-2-yl)-1,3,4-oxadiazole?
2-benzylsulfanyl-5-(3-pyrrol-1-ylthiophen-2-yl)-1,3,4-oxadiazole has a molecular weight of 339.45 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5-(3-pyrrol-1-ylthiophen-2-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 1484951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).