5-bromo-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid

C50H42BBrN4O8S4 — CID 157303527

About 5-bromo-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid

5-bromo-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid (PubChem CID 157303527) has the molecular formula C50H42BBrN4O8S4 and a molecular weight of 1045.89 g/mol. Its IUPAC name is 5-bromo-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid.

Molecular Properties

• Compound Name: 5-bromo-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid
• PubChem CID: 157303527
• Molecular Formula: C50H42BBrN4O8S4
• Molecular Weight: 1045.89 g/mol
• Exact Mass: 1044.12
• IUPAC Name: 5-bromo-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid
• SMILES: COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3ccsc3)cc12.COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(Br)cc12.OB(O)c1ccsc1
• InChI: InChI=1S/C25H20N2O3S2.C21H17BrN2O3S.C4H5BO2S/c1-17-7-9-20(10-8-17)32(28,29)27-15-23(21-5-3-4-6-24(21)30-2)22-13-19(14-26-25(22)27)18-11-12-31-16-18;1-14-7-9-16(10-8-14)28(25,26)24-13-19(17-5-3-4-6-20(17)27-2)18-11-15(22)12-23-21(18)24;6-5(7)4-1-2-8-3-4/h3-16H,1-2H3;3-13H,1-2H3;1-3,6-7H
• InChIKey: BCEIROGXZWVAEW-UHFFFAOYSA-N
• XLogP: 10.43
• TPSA: 162.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1045.89
LogP ≤ 5	10.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid?

The IUPAC name of 5-bromo-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid (CID 157303527) is 5-bromo-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid.

What is the SMILES notation for 5-bromo-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid?

The canonical SMILES for 5-bromo-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid is COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3ccsc3)cc12.COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(Br)cc12.OB(O)c1ccsc1.

What is the InChIKey of 5-bromo-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid?

The InChIKey is BCEIROGXZWVAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O3S2.C21H17BrN2O3S.C4H5BO2S/c1-17-7-9-20(10-8-17)32(28,29)27-15-23(21-5-3-4-6-24(21)30-2)22-13-19(14-26-25(22)27)18-11-12-31-16-18;1-14-7-9-16(10-8-14)28(25,26)24-13-19(17-5-3-4-6-20(17)27-2)18-11-15(22)12-23-21(18)24;6-5(7)4-1-2-8-3-4/h3-16H,1-2H3;3-13H,1-2H3;1-3,6-7H.

What are the key properties of 5-bromo-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid?

5-bromo-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid has a molecular weight of 1045.89 g/mol, XLogP of 10.43, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid is sourced from PubChem (CID 157303527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).