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

C87H73B2Cl2IN10O14S6 — CID 161122438

About 4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;(2-methoxyphenyl)boronic acid;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine;3-(2-methoxyphenyl)-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-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;(2-methoxyphenyl)boronic acid;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine;3-(2-methoxyphenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid (PubChem CID 161122438) has the molecular formula C87H73B2Cl2IN10O14S6 and a molecular weight of 1894.43 g/mol. Its IUPAC name is 4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;(2-methoxyphenyl)boronic acid;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine;3-(2-methoxyphenyl)-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-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;(2-methoxyphenyl)boronic acid;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine;3-(2-methoxyphenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid
• PubChem CID: 161122438
• Molecular Formula: C87H73B2Cl2IN10O14S6
• Molecular Weight: 1894.43 g/mol
• Exact Mass: 1892.22
• IUPAC Name: 4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;(2-methoxyphenyl)boronic acid;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine;3-(2-methoxyphenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid
• SMILES: COc1ccccc1-c1c[nH]c2nccc(-c3ccsc3)c12.COc1ccccc1-c1nn(S(=O)(=O)c2ccc(C)cc2)c2nccc(-c3ccsc3)c12.COc1ccccc1-c1nn(S(=O)(=O)c2ccc(C)cc2)c2nccc(Cl)c12.COc1ccccc1B(O)O.Cc1ccc(S(=O)(=O)n2cc(I)c3c(Cl)ccnc32)cc1.OB(O)c1ccsc1
• InChI: InChI=1S/C24H19N3O3S2.C20H16ClN3O3S.C18H14N2OS.C14H10ClIN2O2S.C7H9BO3.C4H5BO2S/c1-16-7-9-18(10-8-16)32(28,29)27-24-22(19(11-13-25-24)17-12-14-31-15-17)23(26-27)20-5-3-4-6-21(20)30-2;1-13-7-9-14(10-8-13)28(25,26)24-20-18(16(21)11-12-22-20)19(23-24)15-5-3-4-6-17(15)27-2;1-21-16-5-3-2-4-14(16)15-10-20-18-17(15)13(6-8-19-18)12-7-9-22-11-12;1-9-2-4-10(5-3-9)21(19,20)18-8-12(16)13-11(15)6-7-17-14(13)18;1-11-7-5-3-2-4-6(7)8(9)10;6-5(7)4-1-2-8-3-4/h3-15H,1-2H3;3-12H,1-2H3;2-11H,1H3,(H,19,20);2-8H,1H3;2-5,9-10H,1H3;1-3,6-7H
• InChIKey: ULCWXAHAUCIEFV-UHFFFAOYSA-N
• XLogP: 17.30
• TPSA: 328.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 26
• Rotatable Bonds: 17
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1894.43
LogP ≤ 5	17.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	26

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-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;(2-methoxyphenyl)boronic acid;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine;3-(2-methoxyphenyl)-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-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;(2-methoxyphenyl)boronic acid;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine;3-(2-methoxyphenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid (CID 161122438) is 4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;(2-methoxyphenyl)boronic acid;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine;3-(2-methoxyphenyl)-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-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;(2-methoxyphenyl)boronic acid;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine;3-(2-methoxyphenyl)-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-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;(2-methoxyphenyl)boronic acid;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine;3-(2-methoxyphenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid is COc1ccccc1-c1c[nH]c2nccc(-c3ccsc3)c12.COc1ccccc1-c1nn(S(=O)(=O)c2ccc(C)cc2)c2nccc(-c3ccsc3)c12.COc1ccccc1-c1nn(S(=O)(=O)c2ccc(C)cc2)c2nccc(Cl)c12.COc1ccccc1B(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-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;(2-methoxyphenyl)boronic acid;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine;3-(2-methoxyphenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid?

The InChIKey is ULCWXAHAUCIEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O3S2.C20H16ClN3O3S.C18H14N2OS.C14H10ClIN2O2S.C7H9BO3.C4H5BO2S/c1-16-7-9-18(10-8-16)32(28,29)27-24-22(19(11-13-25-24)17-12-14-31-15-17)23(26-27)20-5-3-4-6-21(20)30-2;1-13-7-9-14(10-8-13)28(25,26)24-20-18(16(21)11-12-22-20)19(23-24)15-5-3-4-6-17(15)27-2;1-21-16-5-3-2-4-14(16)15-10-20-18-17(15)13(6-8-19-18)12-7-9-22-11-12;1-9-2-4-10(5-3-9)21(19,20)18-8-12(16)13-11(15)6-7-17-14(13)18;1-11-7-5-3-2-4-6(7)8(9)10;6-5(7)4-1-2-8-3-4/h3-15H,1-2H3;3-12H,1-2H3;2-11H,1H3,(H,19,20);2-8H,1H3;2-5,9-10H,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-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;(2-methoxyphenyl)boronic acid;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine;3-(2-methoxyphenyl)-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-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;(2-methoxyphenyl)boronic acid;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine;3-(2-methoxyphenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid has a molecular weight of 1894.43 g/mol, XLogP of 17.30, 17 rotatable bonds, 5 hydrogen bond donors, and 26 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-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrazolo[3,4-b]pyridine;(2-methoxyphenyl)boronic acid;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrazolo[3,4-b]pyridine;3-(2-methoxyphenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid is sourced from PubChem (CID 161122438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).