4-chloro-1-(4-methylphenyl)sulfonyl-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine;1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid

C50H36BClF6N4O8S4 — CID 159184956

About 4-chloro-1-(4-methylphenyl)sulfonyl-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine;1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid

4-chloro-1-(4-methylphenyl)sulfonyl-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine;1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid (PubChem CID 159184956) has the molecular formula C50H36BClF6N4O8S4 and a molecular weight of 1109.38 g/mol. Its IUPAC name is 4-chloro-1-(4-methylphenyl)sulfonyl-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine;1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid.

Molecular Properties

• Compound Name: 4-chloro-1-(4-methylphenyl)sulfonyl-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine;1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid
• PubChem CID: 159184956
• Molecular Formula: C50H36BClF6N4O8S4
• Molecular Weight: 1109.38 g/mol
• Exact Mass: 1108.11
• IUPAC Name: 4-chloro-1-(4-methylphenyl)sulfonyl-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine;1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3cccc(OC(F)(F)F)c3)c3c(-c4ccsc4)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3cccc(OC(F)(F)F)c3)c3c(Cl)ccnc32)cc1.OB(O)c1ccsc1
• InChI: InChI=1S/C25H17F3N2O3S2.C21H14ClF3N2O3S.C4H5BO2S/c1-16-5-7-20(8-6-16)35(31,32)30-14-22(17-3-2-4-19(13-17)33-25(26,27)28)23-21(9-11-29-24(23)30)18-10-12-34-15-18;1-13-5-7-16(8-6-13)31(28,29)27-12-17(19-18(22)9-10-26-20(19)27)14-3-2-4-15(11-14)30-21(23,24)25;6-5(7)4-1-2-8-3-4/h2-15H,1H3;2-12H,1H3;1-3,6-7H
• InChIKey: KNJFMQRYVOEAFF-UHFFFAOYSA-N
• XLogP: 12.10
• TPSA: 162.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1109.38
LogP ≤ 5	12.10
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 4-chloro-1-(4-methylphenyl)sulfonyl-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine;1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid?

The IUPAC name of 4-chloro-1-(4-methylphenyl)sulfonyl-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine;1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid (CID 159184956) is 4-chloro-1-(4-methylphenyl)sulfonyl-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine;1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid.

What is the SMILES notation for 4-chloro-1-(4-methylphenyl)sulfonyl-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine;1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid?

The canonical SMILES for 4-chloro-1-(4-methylphenyl)sulfonyl-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine;1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid is Cc1ccc(S(=O)(=O)n2cc(-c3cccc(OC(F)(F)F)c3)c3c(-c4ccsc4)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3cccc(OC(F)(F)F)c3)c3c(Cl)ccnc32)cc1.OB(O)c1ccsc1.

What is the InChIKey of 4-chloro-1-(4-methylphenyl)sulfonyl-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine;1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid?

The InChIKey is KNJFMQRYVOEAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N2O3S2.C21H14ClF3N2O3S.C4H5BO2S/c1-16-5-7-20(8-6-16)35(31,32)30-14-22(17-3-2-4-19(13-17)33-25(26,27)28)23-21(9-11-29-24(23)30)18-10-12-34-15-18;1-13-5-7-16(8-6-13)31(28,29)27-12-17(19-18(22)9-10-26-20(19)27)14-3-2-4-15(11-14)30-21(23,24)25;6-5(7)4-1-2-8-3-4/h2-15H,1H3;2-12H,1H3;1-3,6-7H.

What are the key properties of 4-chloro-1-(4-methylphenyl)sulfonyl-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine;1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid?

4-chloro-1-(4-methylphenyl)sulfonyl-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine;1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid has a molecular weight of 1109.38 g/mol, XLogP of 12.10, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-1-(4-methylphenyl)sulfonyl-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine;1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid is sourced from PubChem (CID 159184956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).