3-[[4-[2-[benzoyl(sulfinato)amino]-5-trimethylsilylthiophen-3-yl]phenyl]methyl]-2-ethyl-5-methoxycarbonyl-7-methylimidazo[4,5-b]pyridine

C32H33N4O5S2Si- — CID 54364029

About 3-[[4-[2-[benzoyl(sulfinato)amino]-5-trimethylsilylthiophen-3-yl]phenyl]methyl]-2-ethyl-5-methoxycarbonyl-7-methylimidazo[4,5-b]pyridine

3-[[4-[2-[benzoyl(sulfinato)amino]-5-trimethylsilylthiophen-3-yl]phenyl]methyl]-2-ethyl-5-methoxycarbonyl-7-methylimidazo[4,5-b]pyridine (PubChem CID 54364029) has the molecular formula C32H33N4O5S2Si- and a molecular weight of 645.86 g/mol. Its IUPAC name is 3-[[4-[2-[benzoyl(sulfinato)amino]-5-trimethylsilylthiophen-3-yl]phenyl]methyl]-2-ethyl-5-methoxycarbonyl-7-methylimidazo[4,5-b]pyridine.

Molecular Properties

• Compound Name: 3-[[4-[2-[benzoyl(sulfinato)amino]-5-trimethylsilylthiophen-3-yl]phenyl]methyl]-2-ethyl-5-methoxycarbonyl-7-methylimidazo[4,5-b]pyridine
• PubChem CID: 54364029
• Molecular Formula: C32H33N4O5S2Si-
• Molecular Weight: 645.86 g/mol
• Exact Mass: 645.17
• IUPAC Name: 3-[[4-[2-[benzoyl(sulfinato)amino]-5-trimethylsilylthiophen-3-yl]phenyl]methyl]-2-ethyl-5-methoxycarbonyl-7-methylimidazo[4,5-b]pyridine
• SMILES: CCc1nc2c(C)cc(C(=O)OC)nc2n1Cc1ccc(-c2cc([Si](C)(C)C)sc2N(C(=O)c2ccccc2)S(=O)[O-])cc1
• InChI: InChI=1S/C32H34N4O5S2Si/c1-7-26-34-28-20(2)17-25(32(38)41-3)33-29(28)35(26)19-21-13-15-22(16-14-21)24-18-27(44(4,5)6)42-31(24)36(43(39)40)30(37)23-11-9-8-10-12-23/h8-18H,7,19H2,1-6H3,(H,39,40)/p-1
• InChIKey: DMHLXDBMHJWPQD-UHFFFAOYSA-M
• XLogP: 5.85
• TPSA: 117.45 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.86
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[benzoyl(sulfinato)amino]-5-trimethylsilylthiophen-3-yl]phenyl]methyl]-2-ethyl-5-methoxycarbonyl-7-methylimidazo[4,5-b]pyridine?

The IUPAC name of 3-[[4-[2-[benzoyl(sulfinato)amino]-5-trimethylsilylthiophen-3-yl]phenyl]methyl]-2-ethyl-5-methoxycarbonyl-7-methylimidazo[4,5-b]pyridine (CID 54364029) is 3-[[4-[2-[benzoyl(sulfinato)amino]-5-trimethylsilylthiophen-3-yl]phenyl]methyl]-2-ethyl-5-methoxycarbonyl-7-methylimidazo[4,5-b]pyridine.

What is the SMILES notation for 3-[[4-[2-[benzoyl(sulfinato)amino]-5-trimethylsilylthiophen-3-yl]phenyl]methyl]-2-ethyl-5-methoxycarbonyl-7-methylimidazo[4,5-b]pyridine?

The canonical SMILES for 3-[[4-[2-[benzoyl(sulfinato)amino]-5-trimethylsilylthiophen-3-yl]phenyl]methyl]-2-ethyl-5-methoxycarbonyl-7-methylimidazo[4,5-b]pyridine is CCc1nc2c(C)cc(C(=O)OC)nc2n1Cc1ccc(-c2cc([Si](C)(C)C)sc2N(C(=O)c2ccccc2)S(=O)[O-])cc1.

What is the InChIKey of 3-[[4-[2-[benzoyl(sulfinato)amino]-5-trimethylsilylthiophen-3-yl]phenyl]methyl]-2-ethyl-5-methoxycarbonyl-7-methylimidazo[4,5-b]pyridine?

The InChIKey is DMHLXDBMHJWPQD-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H34N4O5S2Si/c1-7-26-34-28-20(2)17-25(32(38)41-3)33-29(28)35(26)19-21-13-15-22(16-14-21)24-18-27(44(4,5)6)42-31(24)36(43(39)40)30(37)23-11-9-8-10-12-23/h8-18H,7,19H2,1-6H3,(H,39,40)/p-1.

What are the key properties of 3-[[4-[2-[benzoyl(sulfinato)amino]-5-trimethylsilylthiophen-3-yl]phenyl]methyl]-2-ethyl-5-methoxycarbonyl-7-methylimidazo[4,5-b]pyridine?

3-[[4-[2-[benzoyl(sulfinato)amino]-5-trimethylsilylthiophen-3-yl]phenyl]methyl]-2-ethyl-5-methoxycarbonyl-7-methylimidazo[4,5-b]pyridine has a molecular weight of 645.86 g/mol, XLogP of 5.85, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2-[benzoyl(sulfinato)amino]-5-trimethylsilylthiophen-3-yl]phenyl]methyl]-2-ethyl-5-methoxycarbonyl-7-methylimidazo[4,5-b]pyridine is sourced from PubChem (CID 54364029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).