3-[[4-[2-[benzoyl(sulfino)amino]phenyl]phenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine

C30H28N4O3S — CID 21470210

About 3-[[4-[2-[benzoyl(sulfino)amino]phenyl]phenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine

3-[[4-[2-[benzoyl(sulfino)amino]phenyl]phenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine (PubChem CID 21470210) has the molecular formula C30H28N4O3S and a molecular weight of 524.65 g/mol. Its IUPAC name is 3-[[4-[2-[benzoyl(sulfino)amino]phenyl]phenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine.

Molecular Properties

• Compound Name: 3-[[4-[2-[benzoyl(sulfino)amino]phenyl]phenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine
• PubChem CID: 21470210
• Molecular Formula: C30H28N4O3S
• Molecular Weight: 524.65 g/mol
• Exact Mass: 524.19
• IUPAC Name: 3-[[4-[2-[benzoyl(sulfino)amino]phenyl]phenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine
• SMILES: CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2N(C(=O)c2ccccc2)S(=O)O)cc1
• InChI: InChI=1S/C30H28N4O3S/c1-4-27-32-28-20(2)18-21(3)31-29(28)33(27)19-22-14-16-23(17-15-22)25-12-8-9-13-26(25)34(38(36)37)30(35)24-10-6-5-7-11-24/h5-18H,4,19H2,1-3H3,(H,36,37)
• InChIKey: YJFTVLKZMPIKEY-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 88.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.65
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[benzoyl(sulfino)amino]phenyl]phenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine?

The IUPAC name of 3-[[4-[2-[benzoyl(sulfino)amino]phenyl]phenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine (CID 21470210) is 3-[[4-[2-[benzoyl(sulfino)amino]phenyl]phenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine.

What is the SMILES notation for 3-[[4-[2-[benzoyl(sulfino)amino]phenyl]phenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine?

The canonical SMILES for 3-[[4-[2-[benzoyl(sulfino)amino]phenyl]phenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine is CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2N(C(=O)c2ccccc2)S(=O)O)cc1.

What is the InChIKey of 3-[[4-[2-[benzoyl(sulfino)amino]phenyl]phenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine?

The InChIKey is YJFTVLKZMPIKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O3S/c1-4-27-32-28-20(2)18-21(3)31-29(28)33(27)19-22-14-16-23(17-15-22)25-12-8-9-13-26(25)34(38(36)37)30(35)24-10-6-5-7-11-24/h5-18H,4,19H2,1-3H3,(H,36,37).

What are the key properties of 3-[[4-[2-[benzoyl(sulfino)amino]phenyl]phenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine?

3-[[4-[2-[benzoyl(sulfino)amino]phenyl]phenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine has a molecular weight of 524.65 g/mol, XLogP of 6.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2-[benzoyl(sulfino)amino]phenyl]phenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine is sourced from PubChem (CID 21470210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).