5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;2-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole

C46H32Br2IN9O4S4 — CID 159649543

About 5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;2-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole

5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;2-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole (PubChem CID 159649543) has the molecular formula C46H32Br2IN9O4S4 and a molecular weight of 1189.80 g/mol. Its IUPAC name is 5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;2-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole.

Molecular Properties

• Compound Name: 5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;2-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole
• PubChem CID: 159649543
• Molecular Formula: C46H32Br2IN9O4S4
• Molecular Weight: 1189.80 g/mol
• Exact Mass: 1186.89
• IUPAC Name: 5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;2-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3nccs3)c3cc(Br)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(I)c3cc(Br)cnc32)cc1.c1cncc(-c2cnc3[nH]cc(-c4nccs4)c3c2)c1
• InChI: InChI=1S/C17H12BrN3O2S2.C15H10N4S.C14H10BrIN2O2S/c1-11-2-4-13(5-3-11)25(22,23)21-10-15(17-19-6-7-24-17)14-8-12(18)9-20-16(14)21;1-2-10(7-16-3-1)11-6-12-13(15-17-4-5-20-15)9-19-14(12)18-8-11;1-9-2-4-11(5-3-9)21(19,20)18-8-13(16)12-6-10(15)7-17-14(12)18/h2-10H,1H3;1-9H,(H,18,19);2-8H,1H3
• InChIKey: MRJPRVKQWYECSY-UHFFFAOYSA-N
• XLogP: 12.16
• TPSA: 171.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1189.80
LogP ≤ 5	12.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;2-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole?

The IUPAC name of 5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;2-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole (CID 159649543) is 5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;2-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole.

What is the SMILES notation for 5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;2-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole?

The canonical SMILES for 5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;2-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole is Cc1ccc(S(=O)(=O)n2cc(-c3nccs3)c3cc(Br)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(I)c3cc(Br)cnc32)cc1.c1cncc(-c2cnc3[nH]cc(-c4nccs4)c3c2)c1.

What is the InChIKey of 5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;2-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole?

The InChIKey is MRJPRVKQWYECSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrN3O2S2.C15H10N4S.C14H10BrIN2O2S/c1-11-2-4-13(5-3-11)25(22,23)21-10-15(17-19-6-7-24-17)14-8-12(18)9-20-16(14)21;1-2-10(7-16-3-1)11-6-12-13(15-17-4-5-20-15)9-19-14(12)18-8-11;1-9-2-4-11(5-3-9)21(19,20)18-8-13(16)12-6-10(15)7-17-14(12)18/h2-10H,1H3;1-9H,(H,18,19);2-8H,1H3.

What are the key properties of 5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;2-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole?

5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;2-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole has a molecular weight of 1189.80 g/mol, XLogP of 12.16, 7 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;2-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole is sourced from PubChem (CID 159649543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).