2-(3-methylphenyl)-5-[(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,3,4-oxadiazole

C21H19N3OS2 — CID 86911699

About 2-(3-methylphenyl)-5-[(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,3,4-oxadiazole

2-(3-methylphenyl)-5-[(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,3,4-oxadiazole (PubChem CID 86911699) has the molecular formula C21H19N3OS2 and a molecular weight of 393.54 g/mol. Its IUPAC name is 2-(3-methylphenyl)-5-[(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-(3-methylphenyl)-5-[(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,3,4-oxadiazole
• PubChem CID: 86911699
• Molecular Formula: C21H19N3OS2
• Molecular Weight: 393.54 g/mol
• Exact Mass: 393.10
• IUPAC Name: 2-(3-methylphenyl)-5-[(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,3,4-oxadiazole
• SMILES: Cc1cccc(-c2nnc(CN3CCc4sccc4C3c3cccs3)o2)c1
• InChI: InChI=1S/C21H19N3OS2/c1-14-4-2-5-15(12-14)21-23-22-19(25-21)13-24-9-7-17-16(8-11-27-17)20(24)18-6-3-10-26-18/h2-6,8,10-12,20H,7,9,13H2,1H3
• InChIKey: BHFLACUEBHUYAA-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 42.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	393.54
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-5-[(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,3,4-oxadiazole?

The IUPAC name of 2-(3-methylphenyl)-5-[(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,3,4-oxadiazole (CID 86911699) is 2-(3-methylphenyl)-5-[(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,3,4-oxadiazole.

What is the SMILES notation for 2-(3-methylphenyl)-5-[(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,3,4-oxadiazole?

The canonical SMILES for 2-(3-methylphenyl)-5-[(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,3,4-oxadiazole is Cc1cccc(-c2nnc(CN3CCc4sccc4C3c3cccs3)o2)c1.

What is the InChIKey of 2-(3-methylphenyl)-5-[(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,3,4-oxadiazole?

The InChIKey is BHFLACUEBHUYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3OS2/c1-14-4-2-5-15(12-14)21-23-22-19(25-21)13-24-9-7-17-16(8-11-27-17)20(24)18-6-3-10-26-18/h2-6,8,10-12,20H,7,9,13H2,1H3.

What are the key properties of 2-(3-methylphenyl)-5-[(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,3,4-oxadiazole?

2-(3-methylphenyl)-5-[(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,3,4-oxadiazole has a molecular weight of 393.54 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-methylphenyl)-5-[(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 86911699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).