[2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] thiophene-2-carboxylate

C26H29N3O2S — CID 3693521

About [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] thiophene-2-carboxylate

[2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] thiophene-2-carboxylate (PubChem CID 3693521) has the molecular formula C26H29N3O2S and a molecular weight of 447.60 g/mol. Its IUPAC name is [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] thiophene-2-carboxylate.

Molecular Properties

• Compound Name: [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] thiophene-2-carboxylate
• PubChem CID: 3693521
• Molecular Formula: C26H29N3O2S
• Molecular Weight: 447.60 g/mol
• Exact Mass: 447.20
• IUPAC Name: [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] thiophene-2-carboxylate
• SMILES: CC(C)(C)CC(C)(C)Nc1c(-c2ccccc2OC(=O)c2cccs2)nc2ccccn12
• InChI: InChI=1S/C26H29N3O2S/c1-25(2,3)17-26(4,5)28-23-22(27-21-14-8-9-15-29(21)23)18-11-6-7-12-19(18)31-24(30)20-13-10-16-32-20/h6-16,28H,17H2,1-5H3
• InChIKey: YSGNALIZMVGLCK-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 55.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.60
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] thiophene-2-carboxylate?

The IUPAC name of [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] thiophene-2-carboxylate (CID 3693521) is [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] thiophene-2-carboxylate.

What is the SMILES notation for [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] thiophene-2-carboxylate?

The canonical SMILES for [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] thiophene-2-carboxylate is CC(C)(C)CC(C)(C)Nc1c(-c2ccccc2OC(=O)c2cccs2)nc2ccccn12.

What is the InChIKey of [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] thiophene-2-carboxylate?

The InChIKey is YSGNALIZMVGLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2S/c1-25(2,3)17-26(4,5)28-23-22(27-21-14-8-9-15-29(21)23)18-11-6-7-12-19(18)31-24(30)20-13-10-16-32-20/h6-16,28H,17H2,1-5H3.

What are the key properties of [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] thiophene-2-carboxylate?

[2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] thiophene-2-carboxylate has a molecular weight of 447.60 g/mol, XLogP of 6.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] thiophene-2-carboxylate is sourced from PubChem (CID 3693521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).