2-[1-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-methyl-5-oxo-4H-imidazol-4-yl]acetic acid

C22H17BrN6O4 — CID 57226472

IUPAC2-[1-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-methyl-5-oxo-4H-imidazol-4-yl]acetic acid
SMILESCC1=NC(CC(=O)O)C(=O)N1Cc1ccc2oc(-c3ccccc3-c3nn[nH]n3)c(Br)c2c1
InChIInChI=1S/C22H17BrN6O4/c1-11-24-16(9-18(30)31)22(32)29(11)10-12-6-7-17-15(8-12)19(23)20(33-17)13-4-2-3-5-14(13)21-25-27-28-26-21/h2-8,16H,9-10H2,1H3,(H,30,31)(H,25,26,27,28)
InChIKeyXGRBWENLQHOTJB-UHFFFAOYSA-N
MW509.32 g/mol
LogP3.65
Rot. Bonds6

About 2-[1-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-methyl-5-oxo-4H-imidazol-4-yl]acetic acid

2-[1-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-methyl-5-oxo-4H-imidazol-4-yl]acetic acid (PubChem CID 57226472) has the molecular formula C22H17BrN6O4 and a molecular weight of 509.32 g/mol. Its IUPAC name is 2-[1-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-methyl-5-oxo-4H-imidazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-methyl-5-oxo-4H-imidazol-4-yl]acetic acid
PubChem CID57226472
Molecular FormulaC22H17BrN6O4
Molecular Weight509.32 g/mol
Exact Mass508.05
IUPAC Name2-[1-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-methyl-5-oxo-4H-imidazol-4-yl]acetic acid
SMILESCC1=NC(CC(=O)O)C(=O)N1Cc1ccc2oc(-c3ccccc3-c3nn[nH]n3)c(Br)c2c1
InChIInChI=1S/C22H17BrN6O4/c1-11-24-16(9-18(30)31)22(32)29(11)10-12-6-7-17-15(8-12)19(23)20(33-17)13-4-2-3-5-14(13)21-25-27-28-26-21/h2-8,16H,9-10H2,1H3,(H,30,31)(H,25,26,27,28)
InChIKeyXGRBWENLQHOTJB-UHFFFAOYSA-N
XLogP3.65
TPSA137.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.32
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[1-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-methyl-5-oxo-4H-imidazol-4-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-ethoxy-5-methylimidazol-4-yl] hydrogen carbonate
CID 67619570
3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-6-oxo-2-propylpyrimidine-4-carboxylic acid
CID 67892950
3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridine-5-carboxylic acid
CID 19022818
2-(1-acetyloxyethyl)-3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-ethyl-5-methyl-1H-imidazole-4-carboxylic acid
CID 67822760
3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-N-methyl-2-propylimidazole-4-carboxamide
CID 18950895
5-[2-[3-bromo-5-[(2-butyl-4,5-dichloroimidazol-1-yl)methyl]-1-benzofuran-2-yl]phenyl]-2H-tetrazole
CID 18950820
3-[3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-propylimidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid
CID 67893007
(2S)-2-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl-hexanoylamino]-3-methylbutanoic acid
CID 22859976
2-[[3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-4-oxoimidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid
CID 67880873
1-[3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 67907600
3-[3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-5-chloroimidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid
CID 67893140
[1-[[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl-butanoylamino]methyl]cyclopentyl] ethyl carbonate
CID 67697779

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-methyl-5-oxo-4H-imidazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-methyl-5-oxo-4H-imidazol-4-yl]acetic acid (CID 57226472) is 2-[1-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-methyl-5-oxo-4H-imidazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-methyl-5-oxo-4H-imidazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-methyl-5-oxo-4H-imidazol-4-yl]acetic acid is CC1=NC(CC(=O)O)C(=O)N1Cc1ccc2oc(-c3ccccc3-c3nn[nH]n3)c(Br)c2c1.
What is the InChIKey of 2-[1-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-methyl-5-oxo-4H-imidazol-4-yl]acetic acid?
The InChIKey is XGRBWENLQHOTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN6O4/c1-11-24-16(9-18(30)31)22(32)29(11)10-12-6-7-17-15(8-12)19(23)20(33-17)13-4-2-3-5-14(13)21-25-27-28-26-21/h2-8,16H,9-10H2,1H3,(H,30,31)(H,25,26,27,28).
What are the key properties of 2-[1-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-methyl-5-oxo-4H-imidazol-4-yl]acetic acid?
2-[1-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-methyl-5-oxo-4H-imidazol-4-yl]acetic acid has a molecular weight of 509.32 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-methyl-5-oxo-4H-imidazol-4-yl]acetic acid is sourced from PubChem (CID 57226472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).