2-[1-[(4-bromonaphthalen-1-yl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanyl-2-methylpropanoic acid

C21H18BrN3O2S — CID 163322044

About 2-[1-[(4-bromonaphthalen-1-yl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanyl-2-methylpropanoic acid

2-[1-[(4-bromonaphthalen-1-yl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanyl-2-methylpropanoic acid (PubChem CID 163322044) has the molecular formula C21H18BrN3O2S and a molecular weight of 456.37 g/mol. Its IUPAC name is 2-[1-[(4-bromonaphthalen-1-yl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[1-[(4-bromonaphthalen-1-yl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanyl-2-methylpropanoic acid
• PubChem CID: 163322044
• Molecular Formula: C21H18BrN3O2S
• Molecular Weight: 456.37 g/mol
• Exact Mass: 455.03
• IUPAC Name: 2-[1-[(4-bromonaphthalen-1-yl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanyl-2-methylpropanoic acid
• SMILES: CC(C)(Sc1nc2ncccc2n1Cc1ccc(Br)c2ccccc12)C(=O)O
• InChI: InChI=1S/C21H18BrN3O2S/c1-21(2,19(26)27)28-20-24-18-17(8-5-11-23-18)25(20)12-13-9-10-16(22)15-7-4-3-6-14(13)15/h3-11H,12H2,1-2H3,(H,26,27)
• InChIKey: VKHXJKYGFGXZSS-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 68.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.37
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-bromonaphthalen-1-yl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanyl-2-methylpropanoic acid?

The IUPAC name of 2-[1-[(4-bromonaphthalen-1-yl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanyl-2-methylpropanoic acid (CID 163322044) is 2-[1-[(4-bromonaphthalen-1-yl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanyl-2-methylpropanoic acid.

What is the SMILES notation for 2-[1-[(4-bromonaphthalen-1-yl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanyl-2-methylpropanoic acid?

The canonical SMILES for 2-[1-[(4-bromonaphthalen-1-yl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanyl-2-methylpropanoic acid is CC(C)(Sc1nc2ncccc2n1Cc1ccc(Br)c2ccccc12)C(=O)O.

What is the InChIKey of 2-[1-[(4-bromonaphthalen-1-yl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanyl-2-methylpropanoic acid?

The InChIKey is VKHXJKYGFGXZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3O2S/c1-21(2,19(26)27)28-20-24-18-17(8-5-11-23-18)25(20)12-13-9-10-16(22)15-7-4-3-6-14(13)15/h3-11H,12H2,1-2H3,(H,26,27).

What are the key properties of 2-[1-[(4-bromonaphthalen-1-yl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanyl-2-methylpropanoic acid?

2-[1-[(4-bromonaphthalen-1-yl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanyl-2-methylpropanoic acid has a molecular weight of 456.37 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(4-bromonaphthalen-1-yl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 163322044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).