5-bromo-7H-cyclopenta[b]pyridine;ethyl 2-(3-bromopyrrolo[2,3-b]pyridin-1-yl)-1,3-thiazole-4-carboxylate;ethyl 2-bromo-1,3-thiazole-4-carboxylate;ethyl 2-[3-[(4-sulfamoylphenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylate;ethyl 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylate;2-[3-[(4-sulfamoylphenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid

C84H76BBr3N16O16S7 — CID 162066748

About 5-bromo-7H-cyclopenta[b]pyridine;ethyl 2-(3-bromopyrrolo[2,3-b]pyridin-1-yl)-1,3-thiazole-4-carboxylate;ethyl 2-bromo-1,3-thiazole-4-carboxylate;ethyl 2-[3-[(4-sulfamoylphenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylate;ethyl 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylate;2-[3-[(4-sulfamoylphenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid

5-bromo-7H-cyclopenta[b]pyridine;ethyl 2-(3-bromopyrrolo[2,3-b]pyridin-1-yl)-1,3-thiazole-4-carboxylate;ethyl 2-bromo-1,3-thiazole-4-carboxylate;ethyl 2-[3-[(4-sulfamoylphenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylate;ethyl 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylate;2-[3-[(4-sulfamoylphenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 162066748) has the molecular formula C84H76BBr3N16O16S7 and a molecular weight of 2040.62 g/mol. Its IUPAC name is 5-bromo-7H-cyclopenta[b]pyridine;ethyl 2-(3-bromopyrrolo[2,3-b]pyridin-1-yl)-1,3-thiazole-4-carboxylate;ethyl 2-bromo-1,3-thiazole-4-carboxylate;ethyl 2-[3-[(4-sulfamoylphenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylate;ethyl 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylate;2-[3-[(4-sulfamoylphenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 5-bromo-7H-cyclopenta[b]pyridine;ethyl 2-(3-bromopyrrolo[2,3-b]pyridin-1-yl)-1,3-thiazole-4-carboxylate;ethyl 2-bromo-1,3-thiazole-4-carboxylate;ethyl 2-[3-[(4-sulfamoylphenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylate;ethyl 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylate;2-[3-[(4-sulfamoylphenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 162066748
• Molecular Formula: C84H76BBr3N16O16S7
• Molecular Weight: 2040.62 g/mol
• Exact Mass: 2036.13
• IUPAC Name: 5-bromo-7H-cyclopenta[b]pyridine;ethyl 2-(3-bromopyrrolo[2,3-b]pyridin-1-yl)-1,3-thiazole-4-carboxylate;ethyl 2-bromo-1,3-thiazole-4-carboxylate;ethyl 2-[3-[(4-sulfamoylphenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylate;ethyl 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylate;2-[3-[(4-sulfamoylphenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid
• SMILES: BrC1=CCc2ncccc21.CCOC(=O)c1csc(-n2cc(B3OC(C)(C)C(C)(C)O3)c3cccnc32)n1.CCOC(=O)c1csc(-n2cc(Br)c3cccnc32)n1.CCOC(=O)c1csc(-n2cc(Cc3ccc(S(N)(=O)=O)cc3)c3cccnc32)n1.CCOC(=O)c1csc(Br)n1.NS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)c3ncccc23)cc1
• InChI: InChI=1S/C20H18N4O4S2.C19H22BN3O4S.C18H14N4O4S2.C13H10BrN3O2S.C8H6BrN.C6H6BrNO2S/c1-2-28-19(25)17-12-29-20(23-17)24-11-14(16-4-3-9-22-18(16)24)10-13-5-7-15(8-6-13)30(21,26)27;1-6-25-16(24)14-11-28-17(22-14)23-10-13(12-8-7-9-21-15(12)23)20-26-18(2,3)19(4,5)27-20;19-28(25,26)13-5-3-11(4-6-13)8-12-9-22(16-14(12)2-1-7-20-16)18-21-15(10-27-18)17(23)24;1-2-19-12(18)10-7-20-13(16-10)17-6-9(14)8-4-3-5-15-11(8)17;9-7-3-4-8-6(7)2-1-5-10-8;1-2-10-5(9)4-3-11-6(7)8-4/h3-9,11-12H,2,10H2,1H3,(H2,21,26,27);7-11H,6H2,1-5H3;1-7,9-10H,8H2,(H,23,24)(H2,19,25,26);3-7H,2H2,1H3;1-3,5H,4H2;3H,2H2,1H3
• InChIKey: ZAOCLLPNNARTFJ-UHFFFAOYSA-N
• XLogP: 16.15
• TPSA: 429.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 34
• Rotatable Bonds: 20
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2040.62
LogP ≤ 5	16.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-7H-cyclopenta[b]pyridine;ethyl 2-(3-bromopyrrolo[2,3-b]pyridin-1-yl)-1,3-thiazole-4-carboxylate;ethyl 2-bromo-1,3-thiazole-4-carboxylate;ethyl 2-[3-[(4-sulfamoylphenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylate;ethyl 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylate;2-[3-[(4-sulfamoylphenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 5-bromo-7H-cyclopenta[b]pyridine;ethyl 2-(3-bromopyrrolo[2,3-b]pyridin-1-yl)-1,3-thiazole-4-carboxylate;ethyl 2-bromo-1,3-thiazole-4-carboxylate;ethyl 2-[3-[(4-sulfamoylphenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylate;ethyl 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylate;2-[3-[(4-sulfamoylphenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid (CID 162066748) is 5-bromo-7H-cyclopenta[b]pyridine;ethyl 2-(3-bromopyrrolo[2,3-b]pyridin-1-yl)-1,3-thiazole-4-carboxylate;ethyl 2-bromo-1,3-thiazole-4-carboxylate;ethyl 2-[3-[(4-sulfamoylphenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylate;ethyl 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylate;2-[3-[(4-sulfamoylphenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 5-bromo-7H-cyclopenta[b]pyridine;ethyl 2-(3-bromopyrrolo[2,3-b]pyridin-1-yl)-1,3-thiazole-4-carboxylate;ethyl 2-bromo-1,3-thiazole-4-carboxylate;ethyl 2-[3-[(4-sulfamoylphenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylate;ethyl 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylate;2-[3-[(4-sulfamoylphenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 5-bromo-7H-cyclopenta[b]pyridine;ethyl 2-(3-bromopyrrolo[2,3-b]pyridin-1-yl)-1,3-thiazole-4-carboxylate;ethyl 2-bromo-1,3-thiazole-4-carboxylate;ethyl 2-[3-[(4-sulfamoylphenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylate;ethyl 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylate;2-[3-[(4-sulfamoylphenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid is BrC1=CCc2ncccc21.CCOC(=O)c1csc(-n2cc(B3OC(C)(C)C(C)(C)O3)c3cccnc32)n1.CCOC(=O)c1csc(-n2cc(Br)c3cccnc32)n1.CCOC(=O)c1csc(-n2cc(Cc3ccc(S(N)(=O)=O)cc3)c3cccnc32)n1.CCOC(=O)c1csc(Br)n1.NS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)c3ncccc23)cc1.

What is the InChIKey of 5-bromo-7H-cyclopenta[b]pyridine;ethyl 2-(3-bromopyrrolo[2,3-b]pyridin-1-yl)-1,3-thiazole-4-carboxylate;ethyl 2-bromo-1,3-thiazole-4-carboxylate;ethyl 2-[3-[(4-sulfamoylphenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylate;ethyl 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylate;2-[3-[(4-sulfamoylphenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is ZAOCLLPNNARTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4S2.C19H22BN3O4S.C18H14N4O4S2.C13H10BrN3O2S.C8H6BrN.C6H6BrNO2S/c1-2-28-19(25)17-12-29-20(23-17)24-11-14(16-4-3-9-22-18(16)24)10-13-5-7-15(8-6-13)30(21,26)27;1-6-25-16(24)14-11-28-17(22-14)23-10-13(12-8-7-9-21-15(12)23)20-26-18(2,3)19(4,5)27-20;19-28(25,26)13-5-3-11(4-6-13)8-12-9-22(16-14(12)2-1-7-20-16)18-21-15(10-27-18)17(23)24;1-2-19-12(18)10-7-20-13(16-10)17-6-9(14)8-4-3-5-15-11(8)17;9-7-3-4-8-6(7)2-1-5-10-8;1-2-10-5(9)4-3-11-6(7)8-4/h3-9,11-12H,2,10H2,1H3,(H2,21,26,27);7-11H,6H2,1-5H3;1-7,9-10H,8H2,(H,23,24)(H2,19,25,26);3-7H,2H2,1H3;1-3,5H,4H2;3H,2H2,1H3.

What are the key properties of 5-bromo-7H-cyclopenta[b]pyridine;ethyl 2-(3-bromopyrrolo[2,3-b]pyridin-1-yl)-1,3-thiazole-4-carboxylate;ethyl 2-bromo-1,3-thiazole-4-carboxylate;ethyl 2-[3-[(4-sulfamoylphenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylate;ethyl 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylate;2-[3-[(4-sulfamoylphenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid?

5-bromo-7H-cyclopenta[b]pyridine;ethyl 2-(3-bromopyrrolo[2,3-b]pyridin-1-yl)-1,3-thiazole-4-carboxylate;ethyl 2-bromo-1,3-thiazole-4-carboxylate;ethyl 2-[3-[(4-sulfamoylphenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylate;ethyl 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylate;2-[3-[(4-sulfamoylphenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 2040.62 g/mol, XLogP of 16.15, 20 rotatable bonds, 3 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-7H-cyclopenta[b]pyridine;ethyl 2-(3-bromopyrrolo[2,3-b]pyridin-1-yl)-1,3-thiazole-4-carboxylate;ethyl 2-bromo-1,3-thiazole-4-carboxylate;ethyl 2-[3-[(4-sulfamoylphenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylate;ethyl 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylate;2-[3-[(4-sulfamoylphenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 162066748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).