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

C85H59B2Cl6F4IN8O10S6 — CID 162005678

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

4-chloro-3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2-chloro-3-fluorophenyl)boronic acid;3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(2-chloro-3-fluorophenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid (PubChem CID 162005678) has the molecular formula C85H59B2Cl6F4IN8O10S6 and a molecular weight of 1982.09 g/mol. Its IUPAC name is 4-chloro-3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2-chloro-3-fluorophenyl)boronic acid;3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(2-chloro-3-fluorophenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid.

Molecular Properties

• Compound Name: 4-chloro-3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2-chloro-3-fluorophenyl)boronic acid;3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(2-chloro-3-fluorophenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid
• PubChem CID: 162005678
• Molecular Formula: C85H59B2Cl6F4IN8O10S6
• Molecular Weight: 1982.09 g/mol
• Exact Mass: 1978.00
• IUPAC Name: 4-chloro-3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2-chloro-3-fluorophenyl)boronic acid;3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(2-chloro-3-fluorophenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3cccc(F)c3Cl)c3c(-c4ccsc4)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3cccc(F)c3Cl)c3c(Cl)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(I)c3c(Cl)ccnc32)cc1.Fc1cccc(-c2c[nH]c3nccc(-c4ccsc4)c23)c1Cl.OB(O)c1cccc(F)c1Cl.OB(O)c1ccsc1
• InChI: InChI=1S/C24H16ClFN2O2S2.C20H13Cl2FN2O2S.C17H10ClFN2S.C14H10ClIN2O2S.C6H5BClFO2.C4H5BO2S/c1-15-5-7-17(8-6-15)32(29,30)28-13-20(19-3-2-4-21(26)23(19)25)22-18(9-11-27-24(22)28)16-10-12-31-14-16;1-12-5-7-13(8-6-12)28(26,27)25-11-15(14-3-2-4-17(23)19(14)22)18-16(21)9-10-24-20(18)25;18-16-12(2-1-3-14(16)19)13-8-21-17-15(13)11(4-6-20-17)10-5-7-22-9-10;1-9-2-4-10(5-3-9)21(19,20)18-8-12(16)13-11(15)6-7-17-14(13)18;8-6-4(7(10)11)2-1-3-5(6)9;6-5(7)4-1-2-8-3-4/h2-14H,1H3;2-11H,1H3;1-9H,(H,20,21);2-8H,1H3;1-3,10-11H;1-3,6-7H
• InChIKey: YSULSMSEYXNTNV-UHFFFAOYSA-N
• XLogP: 21.64
• TPSA: 265.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1982.09
LogP ≤ 5	21.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

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

The IUPAC name of 4-chloro-3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2-chloro-3-fluorophenyl)boronic acid;3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(2-chloro-3-fluorophenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid (CID 162005678) is 4-chloro-3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2-chloro-3-fluorophenyl)boronic acid;3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(2-chloro-3-fluorophenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid.

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

The canonical SMILES for 4-chloro-3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2-chloro-3-fluorophenyl)boronic acid;3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(2-chloro-3-fluorophenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid is Cc1ccc(S(=O)(=O)n2cc(-c3cccc(F)c3Cl)c3c(-c4ccsc4)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3cccc(F)c3Cl)c3c(Cl)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(I)c3c(Cl)ccnc32)cc1.Fc1cccc(-c2c[nH]c3nccc(-c4ccsc4)c23)c1Cl.OB(O)c1cccc(F)c1Cl.OB(O)c1ccsc1.

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

The InChIKey is YSULSMSEYXNTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClFN2O2S2.C20H13Cl2FN2O2S.C17H10ClFN2S.C14H10ClIN2O2S.C6H5BClFO2.C4H5BO2S/c1-15-5-7-17(8-6-15)32(29,30)28-13-20(19-3-2-4-21(26)23(19)25)22-18(9-11-27-24(22)28)16-10-12-31-14-16;1-12-5-7-13(8-6-12)28(26,27)25-11-15(14-3-2-4-17(23)19(14)22)18-16(21)9-10-24-20(18)25;18-16-12(2-1-3-14(16)19)13-8-21-17-15(13)11(4-6-20-17)10-5-7-22-9-10;1-9-2-4-10(5-3-9)21(19,20)18-8-12(16)13-11(15)6-7-17-14(13)18;8-6-4(7(10)11)2-1-3-5(6)9;6-5(7)4-1-2-8-3-4/h2-14H,1H3;2-11H,1H3;1-9H,(H,20,21);2-8H,1H3;1-3,10-11H;1-3,6-7H.

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

4-chloro-3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2-chloro-3-fluorophenyl)boronic acid;3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(2-chloro-3-fluorophenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid has a molecular weight of 1982.09 g/mol, XLogP of 21.64, 13 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2-chloro-3-fluorophenyl)boronic acid;3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(2-chloro-3-fluorophenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid is sourced from PubChem (CID 162005678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).