4-chloro-3-(2,6-dimethoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2,6-dimethoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid

C50H44BClN6O10S4 — CID 157427519

About 4-chloro-3-(2,6-dimethoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2,6-dimethoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid

4-chloro-3-(2,6-dimethoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2,6-dimethoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid (PubChem CID 157427519) has the molecular formula C50H44BClN6O10S4 and a molecular weight of 1063.47 g/mol. Its IUPAC name is 4-chloro-3-(2,6-dimethoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2,6-dimethoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid.

Molecular Properties

• Compound Name: 4-chloro-3-(2,6-dimethoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2,6-dimethoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid
• PubChem CID: 157427519
• Molecular Formula: C50H44BClN6O10S4
• Molecular Weight: 1063.47 g/mol
• Exact Mass: 1062.18
• IUPAC Name: 4-chloro-3-(2,6-dimethoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2,6-dimethoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid
• SMILES: COc1ccc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3nccc(-c4ccsc4)c23)c(OC)n1.COc1ccc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3nccc(Cl)c23)c(OC)n1.OB(O)c1ccsc1
• InChI: InChI=1S/C25H21N3O4S2.C21H18ClN3O4S.C4H5BO2S/c1-16-4-6-18(7-5-16)34(29,30)28-14-21(20-8-9-22(31-2)27-25(20)32-3)23-19(10-12-26-24(23)28)17-11-13-33-15-17;1-13-4-6-14(7-5-13)30(26,27)25-12-16(19-17(22)10-11-23-20(19)25)15-8-9-18(28-2)24-21(15)29-3;6-5(7)4-1-2-8-3-4/h4-15H,1-3H3;4-12H,1-3H3;1-3,6-7H
• InChIKey: BQDCMLRSVSWWFU-UHFFFAOYSA-N
• XLogP: 9.13
• TPSA: 207.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1063.47
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(2,6-dimethoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2,6-dimethoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid?

The IUPAC name of 4-chloro-3-(2,6-dimethoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2,6-dimethoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid (CID 157427519) is 4-chloro-3-(2,6-dimethoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2,6-dimethoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid.

What is the SMILES notation for 4-chloro-3-(2,6-dimethoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2,6-dimethoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid?

The canonical SMILES for 4-chloro-3-(2,6-dimethoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2,6-dimethoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid is COc1ccc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3nccc(-c4ccsc4)c23)c(OC)n1.COc1ccc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3nccc(Cl)c23)c(OC)n1.OB(O)c1ccsc1.

What is the InChIKey of 4-chloro-3-(2,6-dimethoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2,6-dimethoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid?

The InChIKey is BQDCMLRSVSWWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4S2.C21H18ClN3O4S.C4H5BO2S/c1-16-4-6-18(7-5-16)34(29,30)28-14-21(20-8-9-22(31-2)27-25(20)32-3)23-19(10-12-26-24(23)28)17-11-13-33-15-17;1-13-4-6-14(7-5-13)30(26,27)25-12-16(19-17(22)10-11-23-20(19)25)15-8-9-18(28-2)24-21(15)29-3;6-5(7)4-1-2-8-3-4/h4-15H,1-3H3;4-12H,1-3H3;1-3,6-7H.

What are the key properties of 4-chloro-3-(2,6-dimethoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2,6-dimethoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid?

4-chloro-3-(2,6-dimethoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2,6-dimethoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid has a molecular weight of 1063.47 g/mol, XLogP of 9.13, 12 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-(2,6-dimethoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2,6-dimethoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid is sourced from PubChem (CID 157427519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).