5-boronothiophene-2-carboxylic acid;N-(5-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxamide;5-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]thiophene-2-carboxylic acid

C30H26BBrN8O8S2 — CID 167593168

About 5-boronothiophene-2-carboxylic acid;N-(5-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxamide;5-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]thiophene-2-carboxylic acid

5-boronothiophene-2-carboxylic acid;N-(5-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxamide;5-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]thiophene-2-carboxylic acid (PubChem CID 167593168) has the molecular formula C30H26BBrN8O8S2 and a molecular weight of 781.44 g/mol. Its IUPAC name is 5-boronothiophene-2-carboxylic acid;N-(5-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxamide;5-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-boronothiophene-2-carboxylic acid;N-(5-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxamide;5-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]thiophene-2-carboxylic acid
• PubChem CID: 167593168
• Molecular Formula: C30H26BBrN8O8S2
• Molecular Weight: 781.44 g/mol
• Exact Mass: 780.06
• IUPAC Name: 5-boronothiophene-2-carboxylic acid;N-(5-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxamide;5-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]thiophene-2-carboxylic acid
• SMILES: O=C(Nc1nc2cccc(Br)n2n1)C1CC1.O=C(O)c1ccc(-c2cccc3nc(NC(=O)C4CC4)nn23)s1.O=C(O)c1ccc(B(O)O)s1
• InChI: InChI=1S/C15H12N4O3S.C10H9BrN4O.C5H5BO4S/c20-13(8-4-5-8)17-15-16-12-3-1-2-9(19(12)18-15)10-6-7-11(23-10)14(21)22;11-7-2-1-3-8-12-10(14-15(7)8)13-9(16)6-4-5-6;7-5(8)3-1-2-4(11-3)6(9)10/h1-3,6-8H,4-5H2,(H,21,22)(H,17,18,20);1-3,6H,4-5H2,(H,13,14,16);1-2,9-10H,(H,7,8)
• InChIKey: IRNUCMKJJQTAFC-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 233.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	781.44
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-boronothiophene-2-carboxylic acid;N-(5-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxamide;5-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]thiophene-2-carboxylic acid?

The IUPAC name of 5-boronothiophene-2-carboxylic acid;N-(5-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxamide;5-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]thiophene-2-carboxylic acid (CID 167593168) is 5-boronothiophene-2-carboxylic acid;N-(5-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxamide;5-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-boronothiophene-2-carboxylic acid;N-(5-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxamide;5-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]thiophene-2-carboxylic acid?

The canonical SMILES for 5-boronothiophene-2-carboxylic acid;N-(5-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxamide;5-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]thiophene-2-carboxylic acid is O=C(Nc1nc2cccc(Br)n2n1)C1CC1.O=C(O)c1ccc(-c2cccc3nc(NC(=O)C4CC4)nn23)s1.O=C(O)c1ccc(B(O)O)s1.

What is the InChIKey of 5-boronothiophene-2-carboxylic acid;N-(5-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxamide;5-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]thiophene-2-carboxylic acid?

The InChIKey is IRNUCMKJJQTAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O3S.C10H9BrN4O.C5H5BO4S/c20-13(8-4-5-8)17-15-16-12-3-1-2-9(19(12)18-15)10-6-7-11(23-10)14(21)22;11-7-2-1-3-8-12-10(14-15(7)8)13-9(16)6-4-5-6;7-5(8)3-1-2-4(11-3)6(9)10/h1-3,6-8H,4-5H2,(H,21,22)(H,17,18,20);1-3,6H,4-5H2,(H,13,14,16);1-2,9-10H,(H,7,8).

What are the key properties of 5-boronothiophene-2-carboxylic acid;N-(5-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxamide;5-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]thiophene-2-carboxylic acid?

5-boronothiophene-2-carboxylic acid;N-(5-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxamide;5-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]thiophene-2-carboxylic acid has a molecular weight of 781.44 g/mol, XLogP of 3.47, 8 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-boronothiophene-2-carboxylic acid;N-(5-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxamide;5-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 167593168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).