2-butyl-5-methylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid

C23H24N6O2S — CID 21479030

IUPAC2-butyl-5-methylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
SMILESCCCCc1nc(SC)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C23H24N6O2S/c1-3-4-9-19-24-22(32-2)20(23(30)31)29(19)14-15-10-12-16(13-11-15)17-7-5-6-8-18(17)21-25-27-28-26-21/h5-8,10-13H,3-4,9,14H2,1-2H3,(H,30,31)(H,25,26,27,28)
InChIKeyJKYLHEYRLMNBEG-UHFFFAOYSA-N
MW448.55 g/mol
LogP4.54
Rot. Bonds9

About 2-butyl-5-methylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid

2-butyl-5-methylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid (PubChem CID 21479030) has the molecular formula C23H24N6O2S and a molecular weight of 448.55 g/mol. Its IUPAC name is 2-butyl-5-methylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-butyl-5-methylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
PubChem CID21479030
Molecular FormulaC23H24N6O2S
Molecular Weight448.55 g/mol
Exact Mass448.17
IUPAC Name2-butyl-5-methylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
SMILESCCCCc1nc(SC)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C23H24N6O2S/c1-3-4-9-19-24-22(32-2)20(23(30)31)29(19)14-15-10-12-16(13-11-15)17-7-5-6-8-18(17)21-25-27-28-26-21/h5-8,10-13H,3-4,9,14H2,1-2H3,(H,30,31)(H,25,26,27,28)
InChIKeyJKYLHEYRLMNBEG-UHFFFAOYSA-N
XLogP4.54
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-butyl-5-methylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid with MolForge

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Related Compounds

Olmesartan
CID 158781
Losartan carboxylic acid
CID 108185
DuP 532
CID 60770
Dmp 811
CID 3081289
5-(2,5-dimethylpyrrol-1-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 14962857
5-(2-methyl-5-propylpyrrol-1-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 14962859
Dehydro Olmesartan
CID 9888820
2-Propyl-1-[2''-(2H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-1H-imidazole-4,5-dicarboxylic acid
CID 9867446
5-Isopropyl-2-propyl-3-[2''-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-3H-imidazole-4-carboxylic acid
CID 9910561
2-Butyl-5-(1-hydroxy-1-methyl-ethyl)-3-[2''-(2H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-3H-imidazole-4-carboxylic acid
CID 9912098
2-Butyl-5-methylsulfanyl-3-[[4-(2-sulfamoylphenyl)phenyl]methyl]imidazole-4-carboxylic acid
CID 10411899
4-Hydroxymethyl-2-propyl-1-{4-[2-(tetrazol-5-yl)phenyl]phenyl}methylimidazole-5-carboxylic acid
CID 10645687

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-methylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid?
The IUPAC name of 2-butyl-5-methylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid (CID 21479030) is 2-butyl-5-methylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 2-butyl-5-methylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid?
The canonical SMILES for 2-butyl-5-methylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid is CCCCc1nc(SC)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 2-butyl-5-methylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid?
The InChIKey is JKYLHEYRLMNBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O2S/c1-3-4-9-19-24-22(32-2)20(23(30)31)29(19)14-15-10-12-16(13-11-15)17-7-5-6-8-18(17)21-25-27-28-26-21/h5-8,10-13H,3-4,9,14H2,1-2H3,(H,30,31)(H,25,26,27,28).
What are the key properties of 2-butyl-5-methylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid?
2-butyl-5-methylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid has a molecular weight of 448.55 g/mol, XLogP of 4.54, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-methylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 21479030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).