methyl 2-[3-methyl-4-[[6-methyl-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carbonyl]amino]phenoxy]acetate

C23H22N4O4S — CID 55915858

About methyl 2-[3-methyl-4-[[6-methyl-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carbonyl]amino]phenoxy]acetate

methyl 2-[3-methyl-4-[[6-methyl-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carbonyl]amino]phenoxy]acetate (PubChem CID 55915858) has the molecular formula C23H22N4O4S and a molecular weight of 450.52 g/mol. Its IUPAC name is methyl 2-[3-methyl-4-[[6-methyl-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carbonyl]amino]phenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[3-methyl-4-[[6-methyl-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carbonyl]amino]phenoxy]acetate
• PubChem CID: 55915858
• Molecular Formula: C23H22N4O4S
• Molecular Weight: 450.52 g/mol
• Exact Mass: 450.14
• IUPAC Name: methyl 2-[3-methyl-4-[[6-methyl-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carbonyl]amino]phenoxy]acetate
• SMILES: COC(=O)COc1ccc(NC(=O)c2cc(C)nc3c2cnn3Cc2cccs2)c(C)c1
• InChI: InChI=1S/C23H22N4O4S/c1-14-9-16(31-13-21(28)30-3)6-7-20(14)26-23(29)18-10-15(2)25-22-19(18)11-24-27(22)12-17-5-4-8-32-17/h4-11H,12-13H2,1-3H3,(H,26,29)
• InChIKey: ZPDBGPDOFBCNLU-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.52
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-methyl-4-[[6-methyl-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carbonyl]amino]phenoxy]acetate?

The IUPAC name of methyl 2-[3-methyl-4-[[6-methyl-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carbonyl]amino]phenoxy]acetate (CID 55915858) is methyl 2-[3-methyl-4-[[6-methyl-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carbonyl]amino]phenoxy]acetate.

What is the SMILES notation for methyl 2-[3-methyl-4-[[6-methyl-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carbonyl]amino]phenoxy]acetate?

The canonical SMILES for methyl 2-[3-methyl-4-[[6-methyl-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carbonyl]amino]phenoxy]acetate is COC(=O)COc1ccc(NC(=O)c2cc(C)nc3c2cnn3Cc2cccs2)c(C)c1.

What is the InChIKey of methyl 2-[3-methyl-4-[[6-methyl-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carbonyl]amino]phenoxy]acetate?

The InChIKey is ZPDBGPDOFBCNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4S/c1-14-9-16(31-13-21(28)30-3)6-7-20(14)26-23(29)18-10-15(2)25-22-19(18)11-24-27(22)12-17-5-4-8-32-17/h4-11H,12-13H2,1-3H3,(H,26,29).

What are the key properties of methyl 2-[3-methyl-4-[[6-methyl-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carbonyl]amino]phenoxy]acetate?

methyl 2-[3-methyl-4-[[6-methyl-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carbonyl]amino]phenoxy]acetate has a molecular weight of 450.52 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-methyl-4-[[6-methyl-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carbonyl]amino]phenoxy]acetate is sourced from PubChem (CID 55915858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).