[2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate

C25H24N4O5S — CID 55553618

About [2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate

[2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate (PubChem CID 55553618) has the molecular formula C25H24N4O5S and a molecular weight of 492.56 g/mol. Its IUPAC name is [2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: [2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate
• PubChem CID: 55553618
• Molecular Formula: C25H24N4O5S
• Molecular Weight: 492.56 g/mol
• Exact Mass: 492.15
• IUPAC Name: [2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate
• SMILES: Cc1cc(C(=O)OCC(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)c2c(C)nn(C)c2n1
• InChI: InChI=1S/C25H24N4O5S/c1-15-11-19(23-16(2)27-28(3)24(23)26-15)25(31)34-14-22(30)29(13-18-5-4-10-35-18)17-6-7-20-21(12-17)33-9-8-32-20/h4-7,10-12H,8-9,13-14H2,1-3H3
• InChIKey: MBSLEFOATXJHTH-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 95.78 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.56
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate?

The IUPAC name of [2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate (CID 55553618) is [2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate.

What is the SMILES notation for [2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate?

The canonical SMILES for [2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate is Cc1cc(C(=O)OCC(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)c2c(C)nn(C)c2n1.

What is the InChIKey of [2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate?

The InChIKey is MBSLEFOATXJHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O5S/c1-15-11-19(23-16(2)27-28(3)24(23)26-15)25(31)34-14-22(30)29(13-18-5-4-10-35-18)17-6-7-20-21(12-17)33-9-8-32-20/h4-7,10-12H,8-9,13-14H2,1-3H3.

What are the key properties of [2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate?

[2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate has a molecular weight of 492.56 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 55553618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).