3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-1-benzothiophene-2-carboxylic acid

C26H23N3O2S — CID 139640862

About 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-1-benzothiophene-2-carboxylic acid

3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-1-benzothiophene-2-carboxylic acid (PubChem CID 139640862) has the molecular formula C26H23N3O2S and a molecular weight of 441.56 g/mol. Its IUPAC name is 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-1-benzothiophene-2-carboxylic acid
• PubChem CID: 139640862
• Molecular Formula: C26H23N3O2S
• Molecular Weight: 441.56 g/mol
• Exact Mass: 441.15
• IUPAC Name: 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-1-benzothiophene-2-carboxylic acid
• SMILES: CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2c(C(=O)O)sc3ccccc23)cc1
• InChI: InChI=1S/C26H23N3O2S/c1-4-21-28-23-15(2)13-16(3)27-25(23)29(21)14-17-9-11-18(12-10-17)22-19-7-5-6-8-20(19)32-24(22)26(30)31/h5-13H,4,14H2,1-3H3,(H,30,31)
• InChIKey: BLJRGHLPOAAJJE-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 68.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.56
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-1-benzothiophene-2-carboxylic acid?

The IUPAC name of 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-1-benzothiophene-2-carboxylic acid (CID 139640862) is 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-1-benzothiophene-2-carboxylic acid.

What is the SMILES notation for 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-1-benzothiophene-2-carboxylic acid?

The canonical SMILES for 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-1-benzothiophene-2-carboxylic acid is CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2c(C(=O)O)sc3ccccc23)cc1.

What is the InChIKey of 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-1-benzothiophene-2-carboxylic acid?

The InChIKey is BLJRGHLPOAAJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O2S/c1-4-21-28-23-15(2)13-16(3)27-25(23)29(21)14-17-9-11-18(12-10-17)22-19-7-5-6-8-20(19)32-24(22)26(30)31/h5-13H,4,14H2,1-3H3,(H,30,31).

What are the key properties of 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-1-benzothiophene-2-carboxylic acid?

3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-1-benzothiophene-2-carboxylic acid has a molecular weight of 441.56 g/mol, XLogP of 6.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 139640862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).