4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-(2-methoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2-methoxy-3-pyridinyl)boronic acid;3-(2-methoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(2-methoxy-3-pyridinyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid

C85H71B2Cl2IN12O14S6 — CID 157146471

About 4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-(2-methoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2-methoxy-3-pyridinyl)boronic acid;3-(2-methoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(2-methoxy-3-pyridinyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid

4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-(2-methoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2-methoxy-3-pyridinyl)boronic acid;3-(2-methoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(2-methoxy-3-pyridinyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid (PubChem CID 157146471) has the molecular formula C85H71B2Cl2IN12O14S6 and a molecular weight of 1896.41 g/mol. Its IUPAC name is 4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-(2-methoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2-methoxy-3-pyridinyl)boronic acid;3-(2-methoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(2-methoxy-3-pyridinyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid.

Molecular Properties

• Compound Name: 4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-(2-methoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2-methoxy-3-pyridinyl)boronic acid;3-(2-methoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(2-methoxy-3-pyridinyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid
• PubChem CID: 157146471
• Molecular Formula: C85H71B2Cl2IN12O14S6
• Molecular Weight: 1896.41 g/mol
• Exact Mass: 1894.21
• IUPAC Name: 4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-(2-methoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2-methoxy-3-pyridinyl)boronic acid;3-(2-methoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(2-methoxy-3-pyridinyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid
• SMILES: COc1ncccc1-c1c[nH]c2nccc(-c3ccsc3)c12.COc1ncccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2nccc(-c3ccsc3)c12.COc1ncccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2nccc(Cl)c12.COc1ncccc1B(O)O.Cc1ccc(S(=O)(=O)n2cc(I)c3c(Cl)ccnc32)cc1.OB(O)c1ccsc1
• InChI: InChI=1S/C24H19N3O3S2.C20H16ClN3O3S.C17H13N3OS.C14H10ClIN2O2S.C6H8BNO3.C4H5BO2S/c1-16-5-7-18(8-6-16)32(28,29)27-14-21(20-4-3-11-26-24(20)30-2)22-19(9-12-25-23(22)27)17-10-13-31-15-17;1-13-5-7-14(8-6-13)28(25,26)24-12-16(15-4-3-10-23-20(15)27-2)18-17(21)9-11-22-19(18)24;1-21-17-13(3-2-6-19-17)14-9-20-16-15(14)12(4-7-18-16)11-5-8-22-10-11;1-9-2-4-10(5-3-9)21(19,20)18-8-12(16)13-11(15)6-7-17-14(13)18;1-11-6-5(7(9)10)3-2-4-8-6;6-5(7)4-1-2-8-3-4/h3-15H,1-2H3;3-12H,1-2H3;2-10H,1H3,(H,18,20);2-8H,1H3;2-4,9-10H,1H3;1-3,6-7H
• InChIKey: AKTKIBYOJVKZNA-UHFFFAOYSA-N
• XLogP: 16.09
• TPSA: 353.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 17
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1896.41
LogP ≤ 5	16.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-(2-methoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2-methoxy-3-pyridinyl)boronic acid;3-(2-methoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(2-methoxy-3-pyridinyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid?

The IUPAC name of 4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-(2-methoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2-methoxy-3-pyridinyl)boronic acid;3-(2-methoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(2-methoxy-3-pyridinyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid (CID 157146471) is 4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-(2-methoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2-methoxy-3-pyridinyl)boronic acid;3-(2-methoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(2-methoxy-3-pyridinyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid.

What is the SMILES notation for 4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-(2-methoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2-methoxy-3-pyridinyl)boronic acid;3-(2-methoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(2-methoxy-3-pyridinyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid?

The canonical SMILES for 4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-(2-methoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2-methoxy-3-pyridinyl)boronic acid;3-(2-methoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(2-methoxy-3-pyridinyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid is COc1ncccc1-c1c[nH]c2nccc(-c3ccsc3)c12.COc1ncccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2nccc(-c3ccsc3)c12.COc1ncccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2nccc(Cl)c12.COc1ncccc1B(O)O.Cc1ccc(S(=O)(=O)n2cc(I)c3c(Cl)ccnc32)cc1.OB(O)c1ccsc1.

What is the InChIKey of 4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-(2-methoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2-methoxy-3-pyridinyl)boronic acid;3-(2-methoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(2-methoxy-3-pyridinyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid?

The InChIKey is AKTKIBYOJVKZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O3S2.C20H16ClN3O3S.C17H13N3OS.C14H10ClIN2O2S.C6H8BNO3.C4H5BO2S/c1-16-5-7-18(8-6-16)32(28,29)27-14-21(20-4-3-11-26-24(20)30-2)22-19(9-12-25-23(22)27)17-10-13-31-15-17;1-13-5-7-14(8-6-13)28(25,26)24-12-16(15-4-3-10-23-20(15)27-2)18-17(21)9-11-22-19(18)24;1-21-17-13(3-2-6-19-17)14-9-20-16-15(14)12(4-7-18-16)11-5-8-22-10-11;1-9-2-4-10(5-3-9)21(19,20)18-8-12(16)13-11(15)6-7-17-14(13)18;1-11-6-5(7(9)10)3-2-4-8-6;6-5(7)4-1-2-8-3-4/h3-15H,1-2H3;3-12H,1-2H3;2-10H,1H3,(H,18,20);2-8H,1H3;2-4,9-10H,1H3;1-3,6-7H.

What are the key properties of 4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-(2-methoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2-methoxy-3-pyridinyl)boronic acid;3-(2-methoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(2-methoxy-3-pyridinyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid?

4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-(2-methoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2-methoxy-3-pyridinyl)boronic acid;3-(2-methoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(2-methoxy-3-pyridinyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid has a molecular weight of 1896.41 g/mol, XLogP of 16.09, 17 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-(2-methoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2-methoxy-3-pyridinyl)boronic acid;3-(2-methoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(2-methoxy-3-pyridinyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid is sourced from PubChem (CID 157146471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).