2-butyl-5-(dimethoxymethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-thiophen-2-ylimidazo[4,5-b]pyridine

C31H31N7O2S — CID 22100409

About 2-butyl-5-(dimethoxymethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-thiophen-2-ylimidazo[4,5-b]pyridine

2-butyl-5-(dimethoxymethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-thiophen-2-ylimidazo[4,5-b]pyridine (PubChem CID 22100409) has the molecular formula C31H31N7O2S and a molecular weight of 565.70 g/mol. Its IUPAC name is 2-butyl-5-(dimethoxymethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-thiophen-2-ylimidazo[4,5-b]pyridine.

Molecular Properties

• Compound Name: 2-butyl-5-(dimethoxymethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-thiophen-2-ylimidazo[4,5-b]pyridine
• PubChem CID: 22100409
• Molecular Formula: C31H31N7O2S
• Molecular Weight: 565.70 g/mol
• Exact Mass: 565.23
• IUPAC Name: 2-butyl-5-(dimethoxymethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-thiophen-2-ylimidazo[4,5-b]pyridine
• SMILES: CCCCc1nc2cc(-c3cccs3)c(C(OC)OC)nc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C31H31N7O2S/c1-4-5-12-27-32-25-18-24(26-11-8-17-41-26)28(31(39-2)40-3)33-30(25)38(27)19-20-13-15-21(16-14-20)22-9-6-7-10-23(22)29-34-36-37-35-29/h6-11,13-18,31H,4-5,12,19H2,1-3H3,(H,34,35,36,37)
• InChIKey: ISUYLOXPMYXOGY-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 103.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.70
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-(dimethoxymethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-thiophen-2-ylimidazo[4,5-b]pyridine?

The IUPAC name of 2-butyl-5-(dimethoxymethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-thiophen-2-ylimidazo[4,5-b]pyridine (CID 22100409) is 2-butyl-5-(dimethoxymethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-thiophen-2-ylimidazo[4,5-b]pyridine.

What is the SMILES notation for 2-butyl-5-(dimethoxymethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-thiophen-2-ylimidazo[4,5-b]pyridine?

The canonical SMILES for 2-butyl-5-(dimethoxymethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-thiophen-2-ylimidazo[4,5-b]pyridine is CCCCc1nc2cc(-c3cccs3)c(C(OC)OC)nc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of 2-butyl-5-(dimethoxymethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-thiophen-2-ylimidazo[4,5-b]pyridine?

The InChIKey is ISUYLOXPMYXOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N7O2S/c1-4-5-12-27-32-25-18-24(26-11-8-17-41-26)28(31(39-2)40-3)33-30(25)38(27)19-20-13-15-21(16-14-20)22-9-6-7-10-23(22)29-34-36-37-35-29/h6-11,13-18,31H,4-5,12,19H2,1-3H3,(H,34,35,36,37).

What are the key properties of 2-butyl-5-(dimethoxymethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-thiophen-2-ylimidazo[4,5-b]pyridine?

2-butyl-5-(dimethoxymethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-thiophen-2-ylimidazo[4,5-b]pyridine has a molecular weight of 565.70 g/mol, XLogP of 6.69, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butyl-5-(dimethoxymethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-thiophen-2-ylimidazo[4,5-b]pyridine is sourced from PubChem (CID 22100409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).