2-isoquinolin-1-yl-5-(5-thiophen-2-yl-3-pyridinyl)-1,3,4-oxadiazole

C20H12N4OS — CID 177262076

IUPAC2-isoquinolin-1-yl-5-(5-thiophen-2-yl-3-pyridinyl)-1,3,4-oxadiazole
SMILESc1csc(-c2cncc(-c3nnc(-c4nccc5ccccc45)o3)c2)c1
InChIInChI=1S/C20H12N4OS/c1-2-5-16-13(4-1)7-8-22-18(16)20-24-23-19(25-20)15-10-14(11-21-12-15)17-6-3-9-26-17/h1-12H
InChIKeyJNUBWHFLRZELFX-UHFFFAOYSA-N
MW356.41 g/mol
LogP5.08
Rot. Bonds3

About 2-isoquinolin-1-yl-5-(5-thiophen-2-yl-3-pyridinyl)-1,3,4-oxadiazole

2-isoquinolin-1-yl-5-(5-thiophen-2-yl-3-pyridinyl)-1,3,4-oxadiazole (PubChem CID 177262076) has the molecular formula C20H12N4OS and a molecular weight of 356.41 g/mol. Its IUPAC name is 2-isoquinolin-1-yl-5-(5-thiophen-2-yl-3-pyridinyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-isoquinolin-1-yl-5-(5-thiophen-2-yl-3-pyridinyl)-1,3,4-oxadiazole
PubChem CID177262076
Molecular FormulaC20H12N4OS
Molecular Weight356.41 g/mol
Exact Mass356.07
IUPAC Name2-isoquinolin-1-yl-5-(5-thiophen-2-yl-3-pyridinyl)-1,3,4-oxadiazole
SMILESc1csc(-c2cncc(-c3nnc(-c4nccc5ccccc45)o3)c2)c1
InChIInChI=1S/C20H12N4OS/c1-2-5-16-13(4-1)7-8-22-18(16)20-24-23-19(25-20)15-10-14(11-21-12-15)17-6-3-9-26-17/h1-12H
InChIKeyJNUBWHFLRZELFX-UHFFFAOYSA-N
XLogP5.08
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.41
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-isoquinolin-1-yl-5-(5-thiophen-2-yl-3-pyridinyl)-1,3,4-oxadiazole?
The IUPAC name of 2-isoquinolin-1-yl-5-(5-thiophen-2-yl-3-pyridinyl)-1,3,4-oxadiazole (CID 177262076) is 2-isoquinolin-1-yl-5-(5-thiophen-2-yl-3-pyridinyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-isoquinolin-1-yl-5-(5-thiophen-2-yl-3-pyridinyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-isoquinolin-1-yl-5-(5-thiophen-2-yl-3-pyridinyl)-1,3,4-oxadiazole is c1csc(-c2cncc(-c3nnc(-c4nccc5ccccc45)o3)c2)c1.
What is the InChIKey of 2-isoquinolin-1-yl-5-(5-thiophen-2-yl-3-pyridinyl)-1,3,4-oxadiazole?
The InChIKey is JNUBWHFLRZELFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N4OS/c1-2-5-16-13(4-1)7-8-22-18(16)20-24-23-19(25-20)15-10-14(11-21-12-15)17-6-3-9-26-17/h1-12H.
What are the key properties of 2-isoquinolin-1-yl-5-(5-thiophen-2-yl-3-pyridinyl)-1,3,4-oxadiazole?
2-isoquinolin-1-yl-5-(5-thiophen-2-yl-3-pyridinyl)-1,3,4-oxadiazole has a molecular weight of 356.41 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isoquinolin-1-yl-5-(5-thiophen-2-yl-3-pyridinyl)-1,3,4-oxadiazole is sourced from PubChem (CID 177262076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).