2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-6-carbaldehyde

C24H22N6OS — CID 139628404

About 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-6-carbaldehyde

2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-6-carbaldehyde (PubChem CID 139628404) has the molecular formula C24H22N6OS and a molecular weight of 442.55 g/mol. Its IUPAC name is 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-6-carbaldehyde.

Molecular Properties

• Compound Name: 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-6-carbaldehyde
• PubChem CID: 139628404
• Molecular Formula: C24H22N6OS
• Molecular Weight: 442.55 g/mol
• Exact Mass: 442.16
• IUPAC Name: 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-6-carbaldehyde
• SMILES: CCCCc1nc2c(C=O)scc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C24H22N6OS/c1-2-3-8-22-25-23-20(15-32-21(23)14-31)30(22)13-16-9-11-17(12-10-16)18-6-4-5-7-19(18)24-26-28-29-27-24/h4-7,9-12,14-15H,2-3,8,13H2,1H3,(H,26,27,28,29)
• InChIKey: LKKRAXGAVVBLEK-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.55
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-6-carbaldehyde?

The IUPAC name of 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-6-carbaldehyde (CID 139628404) is 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-6-carbaldehyde.

What is the SMILES notation for 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-6-carbaldehyde?

The canonical SMILES for 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-6-carbaldehyde is CCCCc1nc2c(C=O)scc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-6-carbaldehyde?

The InChIKey is LKKRAXGAVVBLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6OS/c1-2-3-8-22-25-23-20(15-32-21(23)14-31)30(22)13-16-9-11-17(12-10-16)18-6-4-5-7-19(18)24-26-28-29-27-24/h4-7,9-12,14-15H,2-3,8,13H2,1H3,(H,26,27,28,29).

What are the key properties of 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-6-carbaldehyde?

2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-6-carbaldehyde has a molecular weight of 442.55 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-6-carbaldehyde is sourced from PubChem (CID 139628404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).