3-[3-[(4-methyl-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid

C23H26N2O3S — CID 70279067

About 3-[3-[(4-methyl-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid

3-[3-[(4-methyl-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid (PubChem CID 70279067) has the molecular formula C23H26N2O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is 3-[3-[(4-methyl-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid.

Molecular Properties

• Compound Name: 3-[3-[(4-methyl-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid
• PubChem CID: 70279067
• Molecular Formula: C23H26N2O3S
• Molecular Weight: 410.54 g/mol
• Exact Mass: 410.17
• IUPAC Name: 3-[3-[(4-methyl-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid
• SMILES: CCCC(CC(=O)O)n1c(=O)n(CC2CSc3cccc(C)c32)c2ccccc21
• InChI: InChI=1S/C23H26N2O3S/c1-3-7-17(12-21(26)27)25-19-10-5-4-9-18(19)24(23(25)28)13-16-14-29-20-11-6-8-15(2)22(16)20/h4-6,8-11,16-17H,3,7,12-14H2,1-2H3,(H,26,27)
• InChIKey: BXGUSYBAKVRXBK-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 64.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.54
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[3-[(4-methyl-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid (CID 70279067) is 3-[3-[(4-methyl-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid.

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

The canonical SMILES for 3-[3-[(4-methyl-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid is CCCC(CC(=O)O)n1c(=O)n(CC2CSc3cccc(C)c32)c2ccccc21.

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

The InChIKey is BXGUSYBAKVRXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3S/c1-3-7-17(12-21(26)27)25-19-10-5-4-9-18(19)24(23(25)28)13-16-14-29-20-11-6-8-15(2)22(16)20/h4-6,8-11,16-17H,3,7,12-14H2,1-2H3,(H,26,27).

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

3-[3-[(4-methyl-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid has a molecular weight of 410.54 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(4-methyl-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid is sourced from PubChem (CID 70279067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).