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

C28H26N4O3S2 — CID 54240613

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

3-[[4-[2-[benzoyl(sulfino)amino]thiophen-3-yl]phenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine (PubChem CID 54240613) has the molecular formula C28H26N4O3S2 and a molecular weight of 530.68 g/mol. Its IUPAC name is 3-[[4-[2-[benzoyl(sulfino)amino]thiophen-3-yl]phenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine.

Molecular Properties

• Compound Name: 3-[[4-[2-[benzoyl(sulfino)amino]thiophen-3-yl]phenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine
• PubChem CID: 54240613
• Molecular Formula: C28H26N4O3S2
• Molecular Weight: 530.68 g/mol
• Exact Mass: 530.14
• IUPAC Name: 3-[[4-[2-[benzoyl(sulfino)amino]thiophen-3-yl]phenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine
• SMILES: CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccsc2N(C(=O)c2ccccc2)S(=O)O)cc1
• InChI: InChI=1S/C28H26N4O3S2/c1-4-24-30-25-18(2)16-19(3)29-26(25)31(24)17-20-10-12-21(13-11-20)23-14-15-36-28(23)32(37(34)35)27(33)22-8-6-5-7-9-22/h5-16H,4,17H2,1-3H3,(H,34,35)
• InChIKey: JALANVKUFWSPPS-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 88.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.68
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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]thiophen-3-yl]phenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine?

The IUPAC name of 3-[[4-[2-[benzoyl(sulfino)amino]thiophen-3-yl]phenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine (CID 54240613) is 3-[[4-[2-[benzoyl(sulfino)amino]thiophen-3-yl]phenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine.

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

The canonical SMILES for 3-[[4-[2-[benzoyl(sulfino)amino]thiophen-3-yl]phenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine is CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccsc2N(C(=O)c2ccccc2)S(=O)O)cc1.

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

The InChIKey is JALANVKUFWSPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O3S2/c1-4-24-30-25-18(2)16-19(3)29-26(25)31(24)17-20-10-12-21(13-11-20)23-14-15-36-28(23)32(37(34)35)27(33)22-8-6-5-7-9-22/h5-16H,4,17H2,1-3H3,(H,34,35).

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

3-[[4-[2-[benzoyl(sulfino)amino]thiophen-3-yl]phenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine has a molecular weight of 530.68 g/mol, XLogP of 6.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2-[benzoyl(sulfino)amino]thiophen-3-yl]phenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine is sourced from PubChem (CID 54240613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).