3-(6-methoxy-1,3-benzothiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-amine

C21H26N4O2SSi — CID 163251080

About 3-(6-methoxy-1,3-benzothiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-amine

3-(6-methoxy-1,3-benzothiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-amine (PubChem CID 163251080) has the molecular formula C21H26N4O2SSi and a molecular weight of 426.62 g/mol. Its IUPAC name is 3-(6-methoxy-1,3-benzothiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-amine.

Molecular Properties

• Compound Name: 3-(6-methoxy-1,3-benzothiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-amine
• PubChem CID: 163251080
• Molecular Formula: C21H26N4O2SSi
• Molecular Weight: 426.62 g/mol
• Exact Mass: 426.15
• IUPAC Name: 3-(6-methoxy-1,3-benzothiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-amine
• SMILES: COc1cc2scnc2cc1-c1cn(COCC[Si](C)(C)C)c2nc(N)ccc12
• InChI: InChI=1S/C21H26N4O2SSi/c1-26-18-10-19-17(23-12-28-19)9-15(18)16-11-25(13-27-7-8-29(2,3)4)21-14(16)5-6-20(22)24-21/h5-6,9-12H,7-8,13H2,1-4H3,(H2,22,24)
• InChIKey: CTRMZSOPCUFVFJ-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 75.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.62
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(6-methoxy-1,3-benzothiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-amine?

The IUPAC name of 3-(6-methoxy-1,3-benzothiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-amine (CID 163251080) is 3-(6-methoxy-1,3-benzothiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-amine.

What is the SMILES notation for 3-(6-methoxy-1,3-benzothiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-amine?

The canonical SMILES for 3-(6-methoxy-1,3-benzothiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-amine is COc1cc2scnc2cc1-c1cn(COCC[Si](C)(C)C)c2nc(N)ccc12.

What is the InChIKey of 3-(6-methoxy-1,3-benzothiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-amine?

The InChIKey is CTRMZSOPCUFVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2SSi/c1-26-18-10-19-17(23-12-28-19)9-15(18)16-11-25(13-27-7-8-29(2,3)4)21-14(16)5-6-20(22)24-21/h5-6,9-12H,7-8,13H2,1-4H3,(H2,22,24).

What are the key properties of 3-(6-methoxy-1,3-benzothiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-amine?

3-(6-methoxy-1,3-benzothiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-amine has a molecular weight of 426.62 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-methoxy-1,3-benzothiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-amine is sourced from PubChem (CID 163251080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).