ethyl 3-[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-1,2-thiazole-5-carboxylate

C19H24ClN3O3SSi — CID 142530134

About ethyl 3-[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-1,2-thiazole-5-carboxylate

ethyl 3-[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-1,2-thiazole-5-carboxylate (PubChem CID 142530134) has the molecular formula C19H24ClN3O3SSi and a molecular weight of 438.03 g/mol. Its IUPAC name is ethyl 3-[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-1,2-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-1,2-thiazole-5-carboxylate
• PubChem CID: 142530134
• Molecular Formula: C19H24ClN3O3SSi
• Molecular Weight: 438.03 g/mol
• Exact Mass: 437.10
• IUPAC Name: ethyl 3-[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-1,2-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1cc(-c2cn(COCC[Si](C)(C)C)c3nccc(Cl)c23)ns1
• InChI: InChI=1S/C19H24ClN3O3SSi/c1-5-26-19(24)16-10-15(22-27-16)13-11-23(12-25-8-9-28(2,3)4)18-17(13)14(20)6-7-21-18/h6-7,10-11H,5,8-9,12H2,1-4H3
• InChIKey: DMQDXPPUWVBBKX-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 66.24 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.03
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
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 ethyl 3-[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-1,2-thiazole-5-carboxylate?

The IUPAC name of ethyl 3-[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-1,2-thiazole-5-carboxylate (CID 142530134) is ethyl 3-[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-1,2-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 3-[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-1,2-thiazole-5-carboxylate?

The canonical SMILES for ethyl 3-[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-1,2-thiazole-5-carboxylate is CCOC(=O)c1cc(-c2cn(COCC[Si](C)(C)C)c3nccc(Cl)c23)ns1.

What is the InChIKey of ethyl 3-[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-1,2-thiazole-5-carboxylate?

The InChIKey is DMQDXPPUWVBBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O3SSi/c1-5-26-19(24)16-10-15(22-27-16)13-11-23(12-25-8-9-28(2,3)4)18-17(13)14(20)6-7-21-18/h6-7,10-11H,5,8-9,12H2,1-4H3.

What are the key properties of ethyl 3-[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-1,2-thiazole-5-carboxylate?

ethyl 3-[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-1,2-thiazole-5-carboxylate has a molecular weight of 438.03 g/mol, XLogP of 5.30, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-1,2-thiazole-5-carboxylate is sourced from PubChem (CID 142530134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).