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

C25H23N3O3S — CID 175254022

IUPAC1-[[4-methyl-5-[4-(4-phenoxyphenyl)imidazol-1-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCc1cc(CN2CC(C(=O)O)C2)sc1-n1cnc(-c2ccc(Oc3ccccc3)cc2)c1
InChIInChI=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)
InChIKeyWRGZYLRSDQMJFM-UHFFFAOYSA-N
MW445.54 g/mol
LogP5.22
Rot. Bonds7

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 Name1-[[4-methyl-5-[4-(4-phenoxyphenyl)imidazol-1-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
PubChem CID175254022
Molecular FormulaC25H23N3O3S
Molecular Weight445.54 g/mol
Exact Mass445.15
IUPAC Name1-[[4-methyl-5-[4-(4-phenoxyphenyl)imidazol-1-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCc1cc(CN2CC(C(=O)O)C2)sc1-n1cnc(-c2ccc(Oc3ccccc3)cc2)c1
InChIInChI=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)
InChIKeyWRGZYLRSDQMJFM-UHFFFAOYSA-N
XLogP5.22
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.54
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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).