1-(2,6-dimethoxyphenyl)-5-ethenyl-2-(6-ethoxy-2-pyridinyl)-6-[(sulfinoamino)methyl]imidazo[4,5-b]pyrazine

C23H24N6O5S — CID 174158501

About 1-(2,6-dimethoxyphenyl)-5-ethenyl-2-(6-ethoxy-2-pyridinyl)-6-[(sulfinoamino)methyl]imidazo[4,5-b]pyrazine

1-(2,6-dimethoxyphenyl)-5-ethenyl-2-(6-ethoxy-2-pyridinyl)-6-[(sulfinoamino)methyl]imidazo[4,5-b]pyrazine (PubChem CID 174158501) has the molecular formula C23H24N6O5S and a molecular weight of 496.55 g/mol. Its IUPAC name is 1-(2,6-dimethoxyphenyl)-5-ethenyl-2-(6-ethoxy-2-pyridinyl)-6-[(sulfinoamino)methyl]imidazo[4,5-b]pyrazine.

Molecular Properties

• Compound Name: 1-(2,6-dimethoxyphenyl)-5-ethenyl-2-(6-ethoxy-2-pyridinyl)-6-[(sulfinoamino)methyl]imidazo[4,5-b]pyrazine
• PubChem CID: 174158501
• Molecular Formula: C23H24N6O5S
• Molecular Weight: 496.55 g/mol
• Exact Mass: 496.15
• IUPAC Name: 1-(2,6-dimethoxyphenyl)-5-ethenyl-2-(6-ethoxy-2-pyridinyl)-6-[(sulfinoamino)methyl]imidazo[4,5-b]pyrazine
• SMILES: C=Cc1nc2nc(-c3cccc(OCC)n3)n(-c3c(OC)cccc3OC)c2nc1CNS(=O)O
• InChI: InChI=1S/C23H24N6O5S/c1-5-14-16(13-24-35(30)31)27-23-21(26-14)28-22(15-9-7-12-19(25-15)34-6-2)29(23)20-17(32-3)10-8-11-18(20)33-4/h5,7-12,24H,1,6,13H2,2-4H3,(H,30,31)
• InChIKey: DFQGUYFKXLLMLF-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 133.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.55
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethoxyphenyl)-5-ethenyl-2-(6-ethoxy-2-pyridinyl)-6-[(sulfinoamino)methyl]imidazo[4,5-b]pyrazine?

The IUPAC name of 1-(2,6-dimethoxyphenyl)-5-ethenyl-2-(6-ethoxy-2-pyridinyl)-6-[(sulfinoamino)methyl]imidazo[4,5-b]pyrazine (CID 174158501) is 1-(2,6-dimethoxyphenyl)-5-ethenyl-2-(6-ethoxy-2-pyridinyl)-6-[(sulfinoamino)methyl]imidazo[4,5-b]pyrazine.

What is the SMILES notation for 1-(2,6-dimethoxyphenyl)-5-ethenyl-2-(6-ethoxy-2-pyridinyl)-6-[(sulfinoamino)methyl]imidazo[4,5-b]pyrazine?

The canonical SMILES for 1-(2,6-dimethoxyphenyl)-5-ethenyl-2-(6-ethoxy-2-pyridinyl)-6-[(sulfinoamino)methyl]imidazo[4,5-b]pyrazine is C=Cc1nc2nc(-c3cccc(OCC)n3)n(-c3c(OC)cccc3OC)c2nc1CNS(=O)O.

What is the InChIKey of 1-(2,6-dimethoxyphenyl)-5-ethenyl-2-(6-ethoxy-2-pyridinyl)-6-[(sulfinoamino)methyl]imidazo[4,5-b]pyrazine?

The InChIKey is DFQGUYFKXLLMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O5S/c1-5-14-16(13-24-35(30)31)27-23-21(26-14)28-22(15-9-7-12-19(25-15)34-6-2)29(23)20-17(32-3)10-8-11-18(20)33-4/h5,7-12,24H,1,6,13H2,2-4H3,(H,30,31).

What are the key properties of 1-(2,6-dimethoxyphenyl)-5-ethenyl-2-(6-ethoxy-2-pyridinyl)-6-[(sulfinoamino)methyl]imidazo[4,5-b]pyrazine?

1-(2,6-dimethoxyphenyl)-5-ethenyl-2-(6-ethoxy-2-pyridinyl)-6-[(sulfinoamino)methyl]imidazo[4,5-b]pyrazine has a molecular weight of 496.55 g/mol, XLogP of 3.16, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,6-dimethoxyphenyl)-5-ethenyl-2-(6-ethoxy-2-pyridinyl)-6-[(sulfinoamino)methyl]imidazo[4,5-b]pyrazine is sourced from PubChem (CID 174158501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).