5-bromo-3-methyl-1,2,4-thiadiazole;trimethyl-[2-[[6-(3-methyl-1,2,4-thiadiazol-5-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane;[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]boronic acid

C32H46BBrN8O4S2Si2 — CID 163547995

About 5-bromo-3-methyl-1,2,4-thiadiazole;trimethyl-[2-[[6-(3-methyl-1,2,4-thiadiazol-5-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane;[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]boronic acid

5-bromo-3-methyl-1,2,4-thiadiazole;trimethyl-[2-[[6-(3-methyl-1,2,4-thiadiazol-5-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane;[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]boronic acid (PubChem CID 163547995) has the molecular formula C32H46BBrN8O4S2Si2 and a molecular weight of 817.79 g/mol. Its IUPAC name is 5-bromo-3-methyl-1,2,4-thiadiazole;trimethyl-[2-[[6-(3-methyl-1,2,4-thiadiazol-5-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane;[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]boronic acid.

Molecular Properties

• Compound Name: 5-bromo-3-methyl-1,2,4-thiadiazole;trimethyl-[2-[[6-(3-methyl-1,2,4-thiadiazol-5-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane;[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]boronic acid
• PubChem CID: 163547995
• Molecular Formula: C32H46BBrN8O4S2Si2
• Molecular Weight: 817.79 g/mol
• Exact Mass: 816.19
• IUPAC Name: 5-bromo-3-methyl-1,2,4-thiadiazole;trimethyl-[2-[[6-(3-methyl-1,2,4-thiadiazol-5-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane;[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]boronic acid
• SMILES: C[Si](C)(C)CCOCn1ccc2ccc(B(O)O)nc21.Cc1nsc(-c2ccc3ccn(COCC[Si](C)(C)C)c3n2)n1.Cc1nsc(Br)n1
• InChI: InChI=1S/C16H22N4OSSi.C13H21BN2O3Si.C3H3BrN2S/c1-12-17-16(22-19-12)14-6-5-13-7-8-20(15(13)18-14)11-21-9-10-23(2,3)4;1-20(2,3)9-8-19-10-16-7-6-11-4-5-12(14(17)18)15-13(11)16;1-2-5-3(4)7-6-2/h5-8H,9-11H2,1-4H3;4-7,17-18H,8-10H2,1-3H3;1H3
• InChIKey: FGRRSPFFWADMQY-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 146.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	817.79
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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 5-bromo-3-methyl-1,2,4-thiadiazole;trimethyl-[2-[[6-(3-methyl-1,2,4-thiadiazol-5-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane;[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]boronic acid?

The IUPAC name of 5-bromo-3-methyl-1,2,4-thiadiazole;trimethyl-[2-[[6-(3-methyl-1,2,4-thiadiazol-5-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane;[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]boronic acid (CID 163547995) is 5-bromo-3-methyl-1,2,4-thiadiazole;trimethyl-[2-[[6-(3-methyl-1,2,4-thiadiazol-5-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane;[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]boronic acid.

What is the SMILES notation for 5-bromo-3-methyl-1,2,4-thiadiazole;trimethyl-[2-[[6-(3-methyl-1,2,4-thiadiazol-5-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane;[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]boronic acid?

The canonical SMILES for 5-bromo-3-methyl-1,2,4-thiadiazole;trimethyl-[2-[[6-(3-methyl-1,2,4-thiadiazol-5-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane;[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]boronic acid is C[Si](C)(C)CCOCn1ccc2ccc(B(O)O)nc21.Cc1nsc(-c2ccc3ccn(COCC[Si](C)(C)C)c3n2)n1.Cc1nsc(Br)n1.

What is the InChIKey of 5-bromo-3-methyl-1,2,4-thiadiazole;trimethyl-[2-[[6-(3-methyl-1,2,4-thiadiazol-5-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane;[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]boronic acid?

The InChIKey is FGRRSPFFWADMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OSSi.C13H21BN2O3Si.C3H3BrN2S/c1-12-17-16(22-19-12)14-6-5-13-7-8-20(15(13)18-14)11-21-9-10-23(2,3)4;1-20(2,3)9-8-19-10-16-7-6-11-4-5-12(14(17)18)15-13(11)16;1-2-5-3(4)7-6-2/h5-8H,9-11H2,1-4H3;4-7,17-18H,8-10H2,1-3H3;1H3.

What are the key properties of 5-bromo-3-methyl-1,2,4-thiadiazole;trimethyl-[2-[[6-(3-methyl-1,2,4-thiadiazol-5-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane;[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]boronic acid?

5-bromo-3-methyl-1,2,4-thiadiazole;trimethyl-[2-[[6-(3-methyl-1,2,4-thiadiazol-5-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane;[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]boronic acid has a molecular weight of 817.79 g/mol, XLogP of 6.81, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-methyl-1,2,4-thiadiazole;trimethyl-[2-[[6-(3-methyl-1,2,4-thiadiazol-5-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane;[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]boronic acid is sourced from PubChem (CID 163547995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).