5-(3-bromo-1H-pyrrolo[2,3-b]pyridin-6-yl)-3-methyl-1,2,4-thiadiazole;3-methyl-5-(1H-pyrrolo[2,3-b]pyridin-6-yl)-1,2,4-thiadiazole;molecular bromine

C20H15Br3N8S2 — CID 163637298

About 5-(3-bromo-1H-pyrrolo[2,3-b]pyridin-6-yl)-3-methyl-1,2,4-thiadiazole;3-methyl-5-(1H-pyrrolo[2,3-b]pyridin-6-yl)-1,2,4-thiadiazole;molecular bromine

5-(3-bromo-1H-pyrrolo[2,3-b]pyridin-6-yl)-3-methyl-1,2,4-thiadiazole;3-methyl-5-(1H-pyrrolo[2,3-b]pyridin-6-yl)-1,2,4-thiadiazole;molecular bromine (PubChem CID 163637298) has the molecular formula C20H15Br3N8S2 and a molecular weight of 671.24 g/mol. Its IUPAC name is 5-(3-bromo-1H-pyrrolo[2,3-b]pyridin-6-yl)-3-methyl-1,2,4-thiadiazole;3-methyl-5-(1H-pyrrolo[2,3-b]pyridin-6-yl)-1,2,4-thiadiazole;molecular bromine.

Molecular Properties

• Compound Name: 5-(3-bromo-1H-pyrrolo[2,3-b]pyridin-6-yl)-3-methyl-1,2,4-thiadiazole;3-methyl-5-(1H-pyrrolo[2,3-b]pyridin-6-yl)-1,2,4-thiadiazole;molecular bromine
• PubChem CID: 163637298
• Molecular Formula: C20H15Br3N8S2
• Molecular Weight: 671.24 g/mol
• Exact Mass: 667.84
• IUPAC Name: 5-(3-bromo-1H-pyrrolo[2,3-b]pyridin-6-yl)-3-methyl-1,2,4-thiadiazole;3-methyl-5-(1H-pyrrolo[2,3-b]pyridin-6-yl)-1,2,4-thiadiazole;molecular bromine
• SMILES: BrBr.Cc1nsc(-c2ccc3c(Br)c[nH]c3n2)n1.Cc1nsc(-c2ccc3cc[nH]c3n2)n1
• InChI: InChI=1S/C10H7BrN4S.C10H8N4S.Br2/c1-5-13-10(16-15-5)8-3-2-6-7(11)4-12-9(6)14-8;1-6-12-10(15-14-6)8-3-2-7-4-5-11-9(7)13-8;1-2/h2-4H,1H3,(H,12,14);2-5H,1H3,(H,11,13)
• InChIKey: IBGQZCNAXDKGPC-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.24
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-1H-pyrrolo[2,3-b]pyridin-6-yl)-3-methyl-1,2,4-thiadiazole;3-methyl-5-(1H-pyrrolo[2,3-b]pyridin-6-yl)-1,2,4-thiadiazole;molecular bromine?

The IUPAC name of 5-(3-bromo-1H-pyrrolo[2,3-b]pyridin-6-yl)-3-methyl-1,2,4-thiadiazole;3-methyl-5-(1H-pyrrolo[2,3-b]pyridin-6-yl)-1,2,4-thiadiazole;molecular bromine (CID 163637298) is 5-(3-bromo-1H-pyrrolo[2,3-b]pyridin-6-yl)-3-methyl-1,2,4-thiadiazole;3-methyl-5-(1H-pyrrolo[2,3-b]pyridin-6-yl)-1,2,4-thiadiazole;molecular bromine.

What is the SMILES notation for 5-(3-bromo-1H-pyrrolo[2,3-b]pyridin-6-yl)-3-methyl-1,2,4-thiadiazole;3-methyl-5-(1H-pyrrolo[2,3-b]pyridin-6-yl)-1,2,4-thiadiazole;molecular bromine?

The canonical SMILES for 5-(3-bromo-1H-pyrrolo[2,3-b]pyridin-6-yl)-3-methyl-1,2,4-thiadiazole;3-methyl-5-(1H-pyrrolo[2,3-b]pyridin-6-yl)-1,2,4-thiadiazole;molecular bromine is BrBr.Cc1nsc(-c2ccc3c(Br)c[nH]c3n2)n1.Cc1nsc(-c2ccc3cc[nH]c3n2)n1.

What is the InChIKey of 5-(3-bromo-1H-pyrrolo[2,3-b]pyridin-6-yl)-3-methyl-1,2,4-thiadiazole;3-methyl-5-(1H-pyrrolo[2,3-b]pyridin-6-yl)-1,2,4-thiadiazole;molecular bromine?

The InChIKey is IBGQZCNAXDKGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN4S.C10H8N4S.Br2/c1-5-13-10(16-15-5)8-3-2-6-7(11)4-12-9(6)14-8;1-6-12-10(15-14-6)8-3-2-7-4-5-11-9(7)13-8;1-2/h2-4H,1H3,(H,12,14);2-5H,1H3,(H,11,13);.

What are the key properties of 5-(3-bromo-1H-pyrrolo[2,3-b]pyridin-6-yl)-3-methyl-1,2,4-thiadiazole;3-methyl-5-(1H-pyrrolo[2,3-b]pyridin-6-yl)-1,2,4-thiadiazole;molecular bromine?

5-(3-bromo-1H-pyrrolo[2,3-b]pyridin-6-yl)-3-methyl-1,2,4-thiadiazole;3-methyl-5-(1H-pyrrolo[2,3-b]pyridin-6-yl)-1,2,4-thiadiazole;molecular bromine has a molecular weight of 671.24 g/mol, XLogP of 7.23, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-bromo-1H-pyrrolo[2,3-b]pyridin-6-yl)-3-methyl-1,2,4-thiadiazole;3-methyl-5-(1H-pyrrolo[2,3-b]pyridin-6-yl)-1,2,4-thiadiazole;molecular bromine is sourced from PubChem (CID 163637298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).