1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylic acid

C24H21BrN4O3S — CID 164935738

About 1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylic acid

1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylic acid (PubChem CID 164935738) has the molecular formula C24H21BrN4O3S and a molecular weight of 525.43 g/mol. Its IUPAC name is 1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylic acid
• PubChem CID: 164935738
• Molecular Formula: C24H21BrN4O3S
• Molecular Weight: 525.43 g/mol
• Exact Mass: 524.05
• IUPAC Name: 1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2c(c1)nc(-c1ccccn1)n2C1CCCC(NC(=O)c2ccc(Br)s2)C1
• InChI: InChI=1S/C24H21BrN4O3S/c25-21-10-9-20(33-21)23(30)27-15-4-3-5-16(13-15)29-19-8-7-14(24(31)32)12-18(19)28-22(29)17-6-1-2-11-26-17/h1-2,6-12,15-16H,3-5,13H2,(H,27,30)(H,31,32)
• InChIKey: ASTVKKZVUNTSNE-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 97.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.43
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylic acid?

The IUPAC name of 1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylic acid (CID 164935738) is 1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylic acid.

What is the SMILES notation for 1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylic acid?

The canonical SMILES for 1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1ccccn1)n2C1CCCC(NC(=O)c2ccc(Br)s2)C1.

What is the InChIKey of 1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylic acid?

The InChIKey is ASTVKKZVUNTSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN4O3S/c25-21-10-9-20(33-21)23(30)27-15-4-3-5-16(13-15)29-19-8-7-14(24(31)32)12-18(19)28-22(29)17-6-1-2-11-26-17/h1-2,6-12,15-16H,3-5,13H2,(H,27,30)(H,31,32).

What are the key properties of 1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylic acid?

1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylic acid has a molecular weight of 525.43 g/mol, XLogP of 5.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 164935738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).