1-[4-[4-[3-amino-6-(2-methylpropyl)thieno[2,3-b]pyridine-2-carbonyl]piperazin-1-yl]phenyl]ethanone

C24H28N4O2S — CID 87048518

About 1-[4-[4-[3-amino-6-(2-methylpropyl)thieno[2,3-b]pyridine-2-carbonyl]piperazin-1-yl]phenyl]ethanone

1-[4-[4-[3-amino-6-(2-methylpropyl)thieno[2,3-b]pyridine-2-carbonyl]piperazin-1-yl]phenyl]ethanone (PubChem CID 87048518) has the molecular formula C24H28N4O2S and a molecular weight of 436.58 g/mol. Its IUPAC name is 1-[4-[4-[3-amino-6-(2-methylpropyl)thieno[2,3-b]pyridine-2-carbonyl]piperazin-1-yl]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[3-amino-6-(2-methylpropyl)thieno[2,3-b]pyridine-2-carbonyl]piperazin-1-yl]phenyl]ethanone
• PubChem CID: 87048518
• Molecular Formula: C24H28N4O2S
• Molecular Weight: 436.58 g/mol
• Exact Mass: 436.19
• IUPAC Name: 1-[4-[4-[3-amino-6-(2-methylpropyl)thieno[2,3-b]pyridine-2-carbonyl]piperazin-1-yl]phenyl]ethanone
• SMILES: CC(=O)c1ccc(N2CCN(C(=O)c3sc4nc(CC(C)C)ccc4c3N)CC2)cc1
• InChI: InChI=1S/C24H28N4O2S/c1-15(2)14-18-6-9-20-21(25)22(31-23(20)26-18)24(30)28-12-10-27(11-13-28)19-7-4-17(5-8-19)16(3)29/h4-9,15H,10-14,25H2,1-3H3
• InChIKey: PAUICYSIJPWZRA-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 79.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.58
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[3-amino-6-(2-methylpropyl)thieno[2,3-b]pyridine-2-carbonyl]piperazin-1-yl]phenyl]ethanone?

The IUPAC name of 1-[4-[4-[3-amino-6-(2-methylpropyl)thieno[2,3-b]pyridine-2-carbonyl]piperazin-1-yl]phenyl]ethanone (CID 87048518) is 1-[4-[4-[3-amino-6-(2-methylpropyl)thieno[2,3-b]pyridine-2-carbonyl]piperazin-1-yl]phenyl]ethanone.

What is the SMILES notation for 1-[4-[4-[3-amino-6-(2-methylpropyl)thieno[2,3-b]pyridine-2-carbonyl]piperazin-1-yl]phenyl]ethanone?

The canonical SMILES for 1-[4-[4-[3-amino-6-(2-methylpropyl)thieno[2,3-b]pyridine-2-carbonyl]piperazin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCN(C(=O)c3sc4nc(CC(C)C)ccc4c3N)CC2)cc1.

What is the InChIKey of 1-[4-[4-[3-amino-6-(2-methylpropyl)thieno[2,3-b]pyridine-2-carbonyl]piperazin-1-yl]phenyl]ethanone?

The InChIKey is PAUICYSIJPWZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2S/c1-15(2)14-18-6-9-20-21(25)22(31-23(20)26-18)24(30)28-12-10-27(11-13-28)19-7-4-17(5-8-19)16(3)29/h4-9,15H,10-14,25H2,1-3H3.

What are the key properties of 1-[4-[4-[3-amino-6-(2-methylpropyl)thieno[2,3-b]pyridine-2-carbonyl]piperazin-1-yl]phenyl]ethanone?

1-[4-[4-[3-amino-6-(2-methylpropyl)thieno[2,3-b]pyridine-2-carbonyl]piperazin-1-yl]phenyl]ethanone has a molecular weight of 436.58 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[3-amino-6-(2-methylpropyl)thieno[2,3-b]pyridine-2-carbonyl]piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 87048518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).