2-bromo-5-chlorothiophene;4-(5-chlorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine;1-[4-(5-chlorothiophen-2-yl)pyrrolo[2,3-b]pyridin-1-yl]ethanone;1-(4-methylpyrrolo[2,3-b]pyridin-1-yl)ethanone;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C50H52B2BrCl3N6O6S3 — CID 157376300

About 2-bromo-5-chlorothiophene;4-(5-chlorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine;1-[4-(5-chlorothiophen-2-yl)pyrrolo[2,3-b]pyridin-1-yl]ethanone;1-(4-methylpyrrolo[2,3-b]pyridin-1-yl)ethanone;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

2-bromo-5-chlorothiophene;4-(5-chlorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine;1-[4-(5-chlorothiophen-2-yl)pyrrolo[2,3-b]pyridin-1-yl]ethanone;1-(4-methylpyrrolo[2,3-b]pyridin-1-yl)ethanone;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 157376300) has the molecular formula C50H52B2BrCl3N6O6S3 and a molecular weight of 1137.09 g/mol. Its IUPAC name is 2-bromo-5-chlorothiophene;4-(5-chlorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine;1-[4-(5-chlorothiophen-2-yl)pyrrolo[2,3-b]pyridin-1-yl]ethanone;1-(4-methylpyrrolo[2,3-b]pyridin-1-yl)ethanone;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-bromo-5-chlorothiophene;4-(5-chlorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine;1-[4-(5-chlorothiophen-2-yl)pyrrolo[2,3-b]pyridin-1-yl]ethanone;1-(4-methylpyrrolo[2,3-b]pyridin-1-yl)ethanone;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 157376300
• Molecular Formula: C50H52B2BrCl3N6O6S3
• Molecular Weight: 1137.09 g/mol
• Exact Mass: 1134.15
• IUPAC Name: 2-bromo-5-chlorothiophene;4-(5-chlorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine;1-[4-(5-chlorothiophen-2-yl)pyrrolo[2,3-b]pyridin-1-yl]ethanone;1-(4-methylpyrrolo[2,3-b]pyridin-1-yl)ethanone;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: CC(=O)n1ccc2c(-c3ccc(Cl)s3)ccnc21.CC(=O)n1ccc2c(C)ccnc21.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Clc1ccc(-c2ccnc3[nH]ccc23)s1.Clc1ccc(Br)s1
• InChI: InChI=1S/C13H9ClN2OS.C12H24B2O4.C11H7ClN2S.C10H10N2O.C4H2BrClS/c1-8(17)16-7-5-10-9(4-6-15-13(10)16)11-2-3-12(14)18-11;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;12-10-2-1-9(15-10)7-3-5-13-11-8(7)4-6-14-11;1-7-3-5-11-10-9(7)4-6-12(10)8(2)13;5-3-1-2-4(6)7-3/h2-7H,1H3;1-8H3;1-6H,(H,13,14);3-6H,1-2H3;1-2H
• InChIKey: BKJCTZLAJIJLMI-UHFFFAOYSA-N
• XLogP: 15.44
• TPSA: 135.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 3
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1137.09
LogP ≤ 5	15.44
H-Bond Donors ≤ 5	1
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 2-bromo-5-chlorothiophene;4-(5-chlorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine;1-[4-(5-chlorothiophen-2-yl)pyrrolo[2,3-b]pyridin-1-yl]ethanone;1-(4-methylpyrrolo[2,3-b]pyridin-1-yl)ethanone;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of 2-bromo-5-chlorothiophene;4-(5-chlorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine;1-[4-(5-chlorothiophen-2-yl)pyrrolo[2,3-b]pyridin-1-yl]ethanone;1-(4-methylpyrrolo[2,3-b]pyridin-1-yl)ethanone;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 157376300) is 2-bromo-5-chlorothiophene;4-(5-chlorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine;1-[4-(5-chlorothiophen-2-yl)pyrrolo[2,3-b]pyridin-1-yl]ethanone;1-(4-methylpyrrolo[2,3-b]pyridin-1-yl)ethanone;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for 2-bromo-5-chlorothiophene;4-(5-chlorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine;1-[4-(5-chlorothiophen-2-yl)pyrrolo[2,3-b]pyridin-1-yl]ethanone;1-(4-methylpyrrolo[2,3-b]pyridin-1-yl)ethanone;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for 2-bromo-5-chlorothiophene;4-(5-chlorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine;1-[4-(5-chlorothiophen-2-yl)pyrrolo[2,3-b]pyridin-1-yl]ethanone;1-(4-methylpyrrolo[2,3-b]pyridin-1-yl)ethanone;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC(=O)n1ccc2c(-c3ccc(Cl)s3)ccnc21.CC(=O)n1ccc2c(C)ccnc21.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Clc1ccc(-c2ccnc3[nH]ccc23)s1.Clc1ccc(Br)s1.

What is the InChIKey of 2-bromo-5-chlorothiophene;4-(5-chlorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine;1-[4-(5-chlorothiophen-2-yl)pyrrolo[2,3-b]pyridin-1-yl]ethanone;1-(4-methylpyrrolo[2,3-b]pyridin-1-yl)ethanone;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is BKJCTZLAJIJLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2OS.C12H24B2O4.C11H7ClN2S.C10H10N2O.C4H2BrClS/c1-8(17)16-7-5-10-9(4-6-15-13(10)16)11-2-3-12(14)18-11;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;12-10-2-1-9(15-10)7-3-5-13-11-8(7)4-6-14-11;1-7-3-5-11-10-9(7)4-6-12(10)8(2)13;5-3-1-2-4(6)7-3/h2-7H,1H3;1-8H3;1-6H,(H,13,14);3-6H,1-2H3;1-2H.

What are the key properties of 2-bromo-5-chlorothiophene;4-(5-chlorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine;1-[4-(5-chlorothiophen-2-yl)pyrrolo[2,3-b]pyridin-1-yl]ethanone;1-(4-methylpyrrolo[2,3-b]pyridin-1-yl)ethanone;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

2-bromo-5-chlorothiophene;4-(5-chlorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine;1-[4-(5-chlorothiophen-2-yl)pyrrolo[2,3-b]pyridin-1-yl]ethanone;1-(4-methylpyrrolo[2,3-b]pyridin-1-yl)ethanone;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 1137.09 g/mol, XLogP of 15.44, 3 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-5-chlorothiophene;4-(5-chlorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine;1-[4-(5-chlorothiophen-2-yl)pyrrolo[2,3-b]pyridin-1-yl]ethanone;1-(4-methylpyrrolo[2,3-b]pyridin-1-yl)ethanone;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 157376300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).