5-bromo-1-(4-methylphenyl)sulfonyl-3-(2-methylsulfanylpyrimidin-4-yl)pyrrolo[2,3-b]pyridine;6-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1H-pyrimidine-2-thione;5-bromo-3-[2-(2-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine

C56H43Br3N12O4S4 — CID 159059343

About 5-bromo-1-(4-methylphenyl)sulfonyl-3-(2-methylsulfanylpyrimidin-4-yl)pyrrolo[2,3-b]pyridine;6-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1H-pyrimidine-2-thione;5-bromo-3-[2-(2-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine

5-bromo-1-(4-methylphenyl)sulfonyl-3-(2-methylsulfanylpyrimidin-4-yl)pyrrolo[2,3-b]pyridine;6-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1H-pyrimidine-2-thione;5-bromo-3-[2-(2-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 159059343) has the molecular formula C56H43Br3N12O4S4 and a molecular weight of 1316.02 g/mol. Its IUPAC name is 5-bromo-1-(4-methylphenyl)sulfonyl-3-(2-methylsulfanylpyrimidin-4-yl)pyrrolo[2,3-b]pyridine;6-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1H-pyrimidine-2-thione;5-bromo-3-[2-(2-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 5-bromo-1-(4-methylphenyl)sulfonyl-3-(2-methylsulfanylpyrimidin-4-yl)pyrrolo[2,3-b]pyridine;6-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1H-pyrimidine-2-thione;5-bromo-3-[2-(2-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 159059343
• Molecular Formula: C56H43Br3N12O4S4
• Molecular Weight: 1316.02 g/mol
• Exact Mass: 1312.00
• IUPAC Name: 5-bromo-1-(4-methylphenyl)sulfonyl-3-(2-methylsulfanylpyrimidin-4-yl)pyrrolo[2,3-b]pyridine;6-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1H-pyrimidine-2-thione;5-bromo-3-[2-(2-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine
• SMILES: Brc1cnc2[nH]cc(-c3ccnc(CCc4ccccc4)n3)c2c1.CSc1nccc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(Br)cc23)n1.Cc1ccc(S(=O)(=O)n2cc(-c3ccnc(=S)[nH]3)c3cc(Br)cnc32)cc1
• InChI: InChI=1S/C19H15BrN4O2S2.C19H15BrN4.C18H13BrN4O2S2/c1-12-3-5-14(6-4-12)28(25,26)24-11-16(15-9-13(20)10-22-18(15)24)17-7-8-21-19(23-17)27-2;20-14-10-15-16(12-23-19(15)22-11-14)17-8-9-21-18(24-17)7-6-13-4-2-1-3-5-13;1-11-2-4-13(5-3-11)27(24,25)23-10-15(16-6-7-20-18(26)22-16)14-8-12(19)9-21-17(14)23/h3-11H,1-2H3;1-5,8-12H,6-7H2,(H,22,23);2-10H,1H3,(H,20,22,26)
• InChIKey: JYGMDOTXEFKPHD-UHFFFAOYSA-N
• XLogP: 13.55
• TPSA: 212.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1316.02
LogP ≤ 5	13.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(4-methylphenyl)sulfonyl-3-(2-methylsulfanylpyrimidin-4-yl)pyrrolo[2,3-b]pyridine;6-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1H-pyrimidine-2-thione;5-bromo-3-[2-(2-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine?

The IUPAC name of 5-bromo-1-(4-methylphenyl)sulfonyl-3-(2-methylsulfanylpyrimidin-4-yl)pyrrolo[2,3-b]pyridine;6-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1H-pyrimidine-2-thione;5-bromo-3-[2-(2-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine (CID 159059343) is 5-bromo-1-(4-methylphenyl)sulfonyl-3-(2-methylsulfanylpyrimidin-4-yl)pyrrolo[2,3-b]pyridine;6-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1H-pyrimidine-2-thione;5-bromo-3-[2-(2-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine.

What is the SMILES notation for 5-bromo-1-(4-methylphenyl)sulfonyl-3-(2-methylsulfanylpyrimidin-4-yl)pyrrolo[2,3-b]pyridine;6-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1H-pyrimidine-2-thione;5-bromo-3-[2-(2-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine?

The canonical SMILES for 5-bromo-1-(4-methylphenyl)sulfonyl-3-(2-methylsulfanylpyrimidin-4-yl)pyrrolo[2,3-b]pyridine;6-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1H-pyrimidine-2-thione;5-bromo-3-[2-(2-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine is Brc1cnc2[nH]cc(-c3ccnc(CCc4ccccc4)n3)c2c1.CSc1nccc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(Br)cc23)n1.Cc1ccc(S(=O)(=O)n2cc(-c3ccnc(=S)[nH]3)c3cc(Br)cnc32)cc1.

What is the InChIKey of 5-bromo-1-(4-methylphenyl)sulfonyl-3-(2-methylsulfanylpyrimidin-4-yl)pyrrolo[2,3-b]pyridine;6-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1H-pyrimidine-2-thione;5-bromo-3-[2-(2-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine?

The InChIKey is JYGMDOTXEFKPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN4O2S2.C19H15BrN4.C18H13BrN4O2S2/c1-12-3-5-14(6-4-12)28(25,26)24-11-16(15-9-13(20)10-22-18(15)24)17-7-8-21-19(23-17)27-2;20-14-10-15-16(12-23-19(15)22-11-14)17-8-9-21-18(24-17)7-6-13-4-2-1-3-5-13;1-11-2-4-13(5-3-11)27(24,25)23-10-15(16-6-7-20-18(26)22-16)14-8-12(19)9-21-17(14)23/h3-11H,1-2H3;1-5,8-12H,6-7H2,(H,22,23);2-10H,1H3,(H,20,22,26).

What are the key properties of 5-bromo-1-(4-methylphenyl)sulfonyl-3-(2-methylsulfanylpyrimidin-4-yl)pyrrolo[2,3-b]pyridine;6-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1H-pyrimidine-2-thione;5-bromo-3-[2-(2-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine?

5-bromo-1-(4-methylphenyl)sulfonyl-3-(2-methylsulfanylpyrimidin-4-yl)pyrrolo[2,3-b]pyridine;6-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1H-pyrimidine-2-thione;5-bromo-3-[2-(2-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 1316.02 g/mol, XLogP of 13.55, 11 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-1-(4-methylphenyl)sulfonyl-3-(2-methylsulfanylpyrimidin-4-yl)pyrrolo[2,3-b]pyridine;6-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1H-pyrimidine-2-thione;5-bromo-3-[2-(2-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 159059343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).