2-[(4,8-dimethylquinolin-2-yl)sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole

C20H16N4O3S — CID 7743384

About 2-[(4,8-dimethylquinolin-2-yl)sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole

2-[(4,8-dimethylquinolin-2-yl)sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole (PubChem CID 7743384) has the molecular formula C20H16N4O3S and a molecular weight of 392.44 g/mol. Its IUPAC name is 2-[(4,8-dimethylquinolin-2-yl)sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-[(4,8-dimethylquinolin-2-yl)sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
• PubChem CID: 7743384
• Molecular Formula: C20H16N4O3S
• Molecular Weight: 392.44 g/mol
• Exact Mass: 392.09
• IUPAC Name: 2-[(4,8-dimethylquinolin-2-yl)sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
• SMILES: Cc1cc(SCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)nc2c(C)cccc12
• InChI: InChI=1S/C20H16N4O3S/c1-12-4-3-5-16-13(2)10-18(21-19(12)16)28-11-17-22-23-20(27-17)14-6-8-15(9-7-14)24(25)26/h3-10H,11H2,1-2H3
• InChIKey: WAOFSRKUFQSOOV-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 94.95 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	392.44
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4,8-dimethylquinolin-2-yl)sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?

The IUPAC name of 2-[(4,8-dimethylquinolin-2-yl)sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole (CID 7743384) is 2-[(4,8-dimethylquinolin-2-yl)sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole.

What is the SMILES notation for 2-[(4,8-dimethylquinolin-2-yl)sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?

The canonical SMILES for 2-[(4,8-dimethylquinolin-2-yl)sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole is Cc1cc(SCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)nc2c(C)cccc12.

What is the InChIKey of 2-[(4,8-dimethylquinolin-2-yl)sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?

The InChIKey is WAOFSRKUFQSOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O3S/c1-12-4-3-5-16-13(2)10-18(21-19(12)16)28-11-17-22-23-20(27-17)14-6-8-15(9-7-14)24(25)26/h3-10H,11H2,1-2H3.

What are the key properties of 2-[(4,8-dimethylquinolin-2-yl)sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?

2-[(4,8-dimethylquinolin-2-yl)sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole has a molecular weight of 392.44 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4,8-dimethylquinolin-2-yl)sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 7743384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).