3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]octanoic acid

C25H28N2O3S — CID 25126550

About 3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]octanoic acid

3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]octanoic acid (PubChem CID 25126550) has the molecular formula C25H28N2O3S and a molecular weight of 436.58 g/mol. Its IUPAC name is 3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]octanoic acid.

Molecular Properties

• Compound Name: 3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]octanoic acid
• PubChem CID: 25126550
• Molecular Formula: C25H28N2O3S
• Molecular Weight: 436.58 g/mol
• Exact Mass: 436.18
• IUPAC Name: 3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]octanoic acid
• SMILES: CCCCCC(CC(=O)O)n1c(=O)n(Cc2csc3cccc(C)c23)c2ccccc21
• InChI: InChI=1S/C25H28N2O3S/c1-3-4-5-10-19(14-23(28)29)27-21-12-7-6-11-20(21)26(25(27)30)15-18-16-31-22-13-8-9-17(2)24(18)22/h6-9,11-13,16,19H,3-5,10,14-15H2,1-2H3,(H,28,29)
• InChIKey: POEWVCKDHYRIJQ-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 64.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.58
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]octanoic acid?

The IUPAC name of 3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]octanoic acid (CID 25126550) is 3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]octanoic acid.

What is the SMILES notation for 3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]octanoic acid?

The canonical SMILES for 3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]octanoic acid is CCCCCC(CC(=O)O)n1c(=O)n(Cc2csc3cccc(C)c23)c2ccccc21.

What is the InChIKey of 3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]octanoic acid?

The InChIKey is POEWVCKDHYRIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3S/c1-3-4-5-10-19(14-23(28)29)27-21-12-7-6-11-20(21)26(25(27)30)15-18-16-31-22-13-8-9-17(2)24(18)22/h6-9,11-13,16,19H,3-5,10,14-15H2,1-2H3,(H,28,29).

What are the key properties of 3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]octanoic acid?

3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]octanoic acid has a molecular weight of 436.58 g/mol, XLogP of 5.97, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]octanoic acid is sourced from PubChem (CID 25126550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).