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

C24H28N2O3S — CID 70279016

About 5-methyl-3-[3-[(4-methyl-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid

5-methyl-3-[3-[(4-methyl-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid (PubChem CID 70279016) has the molecular formula C24H28N2O3S and a molecular weight of 424.57 g/mol. Its IUPAC name is 5-methyl-3-[3-[(4-methyl-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid.

Molecular Properties

• Compound Name: 5-methyl-3-[3-[(4-methyl-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid
• PubChem CID: 70279016
• Molecular Formula: C24H28N2O3S
• Molecular Weight: 424.57 g/mol
• Exact Mass: 424.18
• IUPAC Name: 5-methyl-3-[3-[(4-methyl-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid
• SMILES: Cc1cccc2c1C(Cn1c(=O)n(C(CC(=O)O)CC(C)C)c3ccccc31)CS2
• InChI: InChI=1S/C24H28N2O3S/c1-15(2)11-18(12-22(27)28)26-20-9-5-4-8-19(20)25(24(26)29)13-17-14-30-21-10-6-7-16(3)23(17)21/h4-10,15,17-18H,11-14H2,1-3H3,(H,27,28)
• InChIKey: HXQGQMRKALGGTF-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 64.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.57
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[3-[(4-methyl-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid?

The IUPAC name of 5-methyl-3-[3-[(4-methyl-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid (CID 70279016) is 5-methyl-3-[3-[(4-methyl-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid.

What is the SMILES notation for 5-methyl-3-[3-[(4-methyl-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid?

The canonical SMILES for 5-methyl-3-[3-[(4-methyl-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid is Cc1cccc2c1C(Cn1c(=O)n(C(CC(=O)O)CC(C)C)c3ccccc31)CS2.

What is the InChIKey of 5-methyl-3-[3-[(4-methyl-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid?

The InChIKey is HXQGQMRKALGGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3S/c1-15(2)11-18(12-22(27)28)26-20-9-5-4-8-19(20)25(24(26)29)13-17-14-30-21-10-6-7-16(3)23(17)21/h4-10,15,17-18H,11-14H2,1-3H3,(H,27,28).

What are the key properties of 5-methyl-3-[3-[(4-methyl-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid?

5-methyl-3-[3-[(4-methyl-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid has a molecular weight of 424.57 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-3-[3-[(4-methyl-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid is sourced from PubChem (CID 70279016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).