3-[2-chloro-4-methoxy-5-[2-(2-methoxyphenyl)propan-2-ylsulfonyl]phenyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid

C25H24ClN3O7S — CID 25054718

About 3-[2-chloro-4-methoxy-5-[2-(2-methoxyphenyl)propan-2-ylsulfonyl]phenyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid

3-[2-chloro-4-methoxy-5-[2-(2-methoxyphenyl)propan-2-ylsulfonyl]phenyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid (PubChem CID 25054718) has the molecular formula C25H24ClN3O7S and a molecular weight of 546.00 g/mol. Its IUPAC name is 3-[2-chloro-4-methoxy-5-[2-(2-methoxyphenyl)propan-2-ylsulfonyl]phenyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-chloro-4-methoxy-5-[2-(2-methoxyphenyl)propan-2-ylsulfonyl]phenyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid
• PubChem CID: 25054718
• Molecular Formula: C25H24ClN3O7S
• Molecular Weight: 546.00 g/mol
• Exact Mass: 545.10
• IUPAC Name: 3-[2-chloro-4-methoxy-5-[2-(2-methoxyphenyl)propan-2-ylsulfonyl]phenyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid
• SMILES: COc1ccccc1C(C)(C)S(=O)(=O)c1cc(-n2c(=O)[nH]c3c(C)cc(C(=O)O)nc32)c(Cl)cc1OC
• InChI: InChI=1S/C25H24ClN3O7S/c1-13-10-16(23(30)31)27-22-21(13)28-24(32)29(22)17-12-20(19(36-5)11-15(17)26)37(33,34)25(2,3)14-8-6-7-9-18(14)35-4/h6-12H,1-5H3,(H,28,32)(H,30,31)
• InChIKey: JAVXWYSIKMUJLX-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 140.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.00
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-methoxy-5-[2-(2-methoxyphenyl)propan-2-ylsulfonyl]phenyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid?

The IUPAC name of 3-[2-chloro-4-methoxy-5-[2-(2-methoxyphenyl)propan-2-ylsulfonyl]phenyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid (CID 25054718) is 3-[2-chloro-4-methoxy-5-[2-(2-methoxyphenyl)propan-2-ylsulfonyl]phenyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid.

What is the SMILES notation for 3-[2-chloro-4-methoxy-5-[2-(2-methoxyphenyl)propan-2-ylsulfonyl]phenyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid?

The canonical SMILES for 3-[2-chloro-4-methoxy-5-[2-(2-methoxyphenyl)propan-2-ylsulfonyl]phenyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid is COc1ccccc1C(C)(C)S(=O)(=O)c1cc(-n2c(=O)[nH]c3c(C)cc(C(=O)O)nc32)c(Cl)cc1OC.

What is the InChIKey of 3-[2-chloro-4-methoxy-5-[2-(2-methoxyphenyl)propan-2-ylsulfonyl]phenyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid?

The InChIKey is JAVXWYSIKMUJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O7S/c1-13-10-16(23(30)31)27-22-21(13)28-24(32)29(22)17-12-20(19(36-5)11-15(17)26)37(33,34)25(2,3)14-8-6-7-9-18(14)35-4/h6-12H,1-5H3,(H,28,32)(H,30,31).

What are the key properties of 3-[2-chloro-4-methoxy-5-[2-(2-methoxyphenyl)propan-2-ylsulfonyl]phenyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid?

3-[2-chloro-4-methoxy-5-[2-(2-methoxyphenyl)propan-2-ylsulfonyl]phenyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid has a molecular weight of 546.00 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-chloro-4-methoxy-5-[2-(2-methoxyphenyl)propan-2-ylsulfonyl]phenyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 25054718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).