1-[[4-methyl-5-[4-(4-phenoxyphenyl)imidazol-1-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid

C25H23N3O3S — CID 175254022

About 1-[[4-methyl-5-[4-(4-phenoxyphenyl)imidazol-1-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid

1-[[4-methyl-5-[4-(4-phenoxyphenyl)imidazol-1-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 175254022) has the molecular formula C25H23N3O3S and a molecular weight of 445.54 g/mol. Its IUPAC name is 1-[[4-methyl-5-[4-(4-phenoxyphenyl)imidazol-1-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[4-methyl-5-[4-(4-phenoxyphenyl)imidazol-1-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
• PubChem CID: 175254022
• Molecular Formula: C25H23N3O3S
• Molecular Weight: 445.54 g/mol
• Exact Mass: 445.15
• IUPAC Name: 1-[[4-methyl-5-[4-(4-phenoxyphenyl)imidazol-1-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
• SMILES: Cc1cc(CN2CC(C(=O)O)C2)sc1-n1cnc(-c2ccc(Oc3ccccc3)cc2)c1
• InChI: InChI=1S/C25H23N3O3S/c1-17-11-22(14-27-12-19(13-27)25(29)30)32-24(17)28-15-23(26-16-28)18-7-9-21(10-8-18)31-20-5-3-2-4-6-20/h2-11,15-16,19H,12-14H2,1H3,(H,29,30)
• InChIKey: WRGZYLRSDQMJFM-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 67.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.54
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[[4-methyl-5-[4-(4-phenoxyphenyl)imidazol-1-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid?

The IUPAC name of 1-[[4-methyl-5-[4-(4-phenoxyphenyl)imidazol-1-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid (CID 175254022) is 1-[[4-methyl-5-[4-(4-phenoxyphenyl)imidazol-1-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid.

What is the SMILES notation for 1-[[4-methyl-5-[4-(4-phenoxyphenyl)imidazol-1-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid?

The canonical SMILES for 1-[[4-methyl-5-[4-(4-phenoxyphenyl)imidazol-1-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid is Cc1cc(CN2CC(C(=O)O)C2)sc1-n1cnc(-c2ccc(Oc3ccccc3)cc2)c1.

What is the InChIKey of 1-[[4-methyl-5-[4-(4-phenoxyphenyl)imidazol-1-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid?

The InChIKey is WRGZYLRSDQMJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3S/c1-17-11-22(14-27-12-19(13-27)25(29)30)32-24(17)28-15-23(26-16-28)18-7-9-21(10-8-18)31-20-5-3-2-4-6-20/h2-11,15-16,19H,12-14H2,1H3,(H,29,30).

What are the key properties of 1-[[4-methyl-5-[4-(4-phenoxyphenyl)imidazol-1-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid?

1-[[4-methyl-5-[4-(4-phenoxyphenyl)imidazol-1-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 445.54 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-methyl-5-[4-(4-phenoxyphenyl)imidazol-1-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 175254022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).