6-methyl-2-propyl-3-[[4-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-4-carboxylic acid

C25H22N4O3S2 — CID 18693020

About 6-methyl-2-propyl-3-[[4-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-4-carboxylic acid

6-methyl-2-propyl-3-[[4-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-4-carboxylic acid (PubChem CID 18693020) has the molecular formula C25H22N4O3S2 and a molecular weight of 490.61 g/mol. Its IUPAC name is 6-methyl-2-propyl-3-[[4-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 6-methyl-2-propyl-3-[[4-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-4-carboxylic acid
• PubChem CID: 18693020
• Molecular Formula: C25H22N4O3S2
• Molecular Weight: 490.61 g/mol
• Exact Mass: 490.11
• IUPAC Name: 6-methyl-2-propyl-3-[[4-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-4-carboxylic acid
• SMILES: CCCc1nc2c(C)sc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nc(=S)o[nH]2)cc1
• InChI: InChI=1S/C25H22N4O3S2/c1-3-6-19-26-20-14(2)34-22(24(30)31)21(20)29(19)13-15-9-11-16(12-10-15)17-7-4-5-8-18(17)23-27-25(33)32-28-23/h4-5,7-12H,3,6,13H2,1-2H3,(H,30,31)(H,27,28,33)
• InChIKey: WQWINPOLUKSZKF-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 96.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.61
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-propyl-3-[[4-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-4-carboxylic acid?

The IUPAC name of 6-methyl-2-propyl-3-[[4-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-4-carboxylic acid (CID 18693020) is 6-methyl-2-propyl-3-[[4-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-4-carboxylic acid.

What is the SMILES notation for 6-methyl-2-propyl-3-[[4-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-4-carboxylic acid?

The canonical SMILES for 6-methyl-2-propyl-3-[[4-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-4-carboxylic acid is CCCc1nc2c(C)sc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nc(=S)o[nH]2)cc1.

What is the InChIKey of 6-methyl-2-propyl-3-[[4-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-4-carboxylic acid?

The InChIKey is WQWINPOLUKSZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3S2/c1-3-6-19-26-20-14(2)34-22(24(30)31)21(20)29(19)13-15-9-11-16(12-10-15)17-7-4-5-8-18(17)23-27-25(33)32-28-23/h4-5,7-12H,3,6,13H2,1-2H3,(H,30,31)(H,27,28,33).

What are the key properties of 6-methyl-2-propyl-3-[[4-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-4-carboxylic acid?

6-methyl-2-propyl-3-[[4-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-4-carboxylic acid has a molecular weight of 490.61 g/mol, XLogP of 6.48, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-2-propyl-3-[[4-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-4-carboxylic acid is sourced from PubChem (CID 18693020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).