3-[(4-boronophenyl)methyl]-2-butyl-5-methylsulfanylimidazole-4-carboxylic acid

C16H21BN2O4S — CID 18987819

IUPAC3-[(4-boronophenyl)methyl]-2-butyl-5-methylsulfanylimidazole-4-carboxylic acid
SMILESCCCCc1nc(SC)c(C(=O)O)n1Cc1ccc(B(O)O)cc1
InChIInChI=1S/C16H21BN2O4S/c1-3-4-5-13-18-15(24-2)14(16(20)21)19(13)10-11-6-8-12(9-7-11)17(22)23/h6-9,22-23H,3-5,10H2,1-2H3,(H,20,21)
InChIKeyJVTQCEVHLGGITI-UHFFFAOYSA-N
MW348.23 g/mol
LogP1.37
Rot. Bonds8

About 3-[(4-boronophenyl)methyl]-2-butyl-5-methylsulfanylimidazole-4-carboxylic acid

3-[(4-boronophenyl)methyl]-2-butyl-5-methylsulfanylimidazole-4-carboxylic acid (PubChem CID 18987819) has the molecular formula C16H21BN2O4S and a molecular weight of 348.23 g/mol. Its IUPAC name is 3-[(4-boronophenyl)methyl]-2-butyl-5-methylsulfanylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(4-boronophenyl)methyl]-2-butyl-5-methylsulfanylimidazole-4-carboxylic acid
PubChem CID18987819
Molecular FormulaC16H21BN2O4S
Molecular Weight348.23 g/mol
Exact Mass348.13
IUPAC Name3-[(4-boronophenyl)methyl]-2-butyl-5-methylsulfanylimidazole-4-carboxylic acid
SMILESCCCCc1nc(SC)c(C(=O)O)n1Cc1ccc(B(O)O)cc1
InChIInChI=1S/C16H21BN2O4S/c1-3-4-5-13-18-15(24-2)14(16(20)21)19(13)10-11-6-8-12(9-7-11)17(22)23/h6-9,22-23H,3-5,10H2,1-2H3,(H,20,21)
InChIKeyJVTQCEVHLGGITI-UHFFFAOYSA-N
XLogP1.37
TPSA95.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.23
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-butyl-5-methylsulfanyl-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazole-4-carboxylic acid
CID 67710440
5-benzylsulfanyl-2-butyl-3-[[4-(2-carboxyphenyl)phenyl]methyl]imidazole-4-carboxylic acid
CID 21479010
ethyl 2-butyl-5-methylsulfanyl-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazole-4-carboxylate
CID 18400069
2-[2-butyl-5-methylsulfanyl-3-[[4-(2-sulfamoylphenyl)phenyl]methyl]imidazol-4-yl]prop-2-enoic acid
CID 86754743
ethyl 2-butyl-3-[[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-5-methylsulfanylimidazole-4-carboxylate
CID 18987813
1-[2-[4-[(5-acetyl-2-butyl-4-methylsulfanylimidazol-1-yl)methyl]phenyl]phenyl]sulfonyl-3-propylurea
CID 67559771
[4-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamoyl]phenyl]boronic acid
CID 71009411
2-[2-butyl-3-[[4-[2-(ethoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-5-methylsulfanylimidazol-4-yl]prop-2-enoic acid
CID 139747846
2-butyl-5-phenylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 10461320
dipotassium;2-butyl-5-methylsulfanyl-3-[[4-[2-[(C-oxido-N-propylcarbonimidoyl)sulfamoyl]phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 11585346
2-butyl-3-[[4-[carboxy(cyclopentyl)methyl]phenyl]methyl]-5-chloroimidazole-4-carboxylic acid
CID 19072532
4-[(2-butylbenzimidazol-1-yl)methyl]benzoic acid
CID 14987298

Frequently Asked Questions

What is the IUPAC name of 3-[(4-boronophenyl)methyl]-2-butyl-5-methylsulfanylimidazole-4-carboxylic acid?
The IUPAC name of 3-[(4-boronophenyl)methyl]-2-butyl-5-methylsulfanylimidazole-4-carboxylic acid (CID 18987819) is 3-[(4-boronophenyl)methyl]-2-butyl-5-methylsulfanylimidazole-4-carboxylic acid.
What is the SMILES notation for 3-[(4-boronophenyl)methyl]-2-butyl-5-methylsulfanylimidazole-4-carboxylic acid?
The canonical SMILES for 3-[(4-boronophenyl)methyl]-2-butyl-5-methylsulfanylimidazole-4-carboxylic acid is CCCCc1nc(SC)c(C(=O)O)n1Cc1ccc(B(O)O)cc1.
What is the InChIKey of 3-[(4-boronophenyl)methyl]-2-butyl-5-methylsulfanylimidazole-4-carboxylic acid?
The InChIKey is JVTQCEVHLGGITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BN2O4S/c1-3-4-5-13-18-15(24-2)14(16(20)21)19(13)10-11-6-8-12(9-7-11)17(22)23/h6-9,22-23H,3-5,10H2,1-2H3,(H,20,21).
What are the key properties of 3-[(4-boronophenyl)methyl]-2-butyl-5-methylsulfanylimidazole-4-carboxylic acid?
3-[(4-boronophenyl)methyl]-2-butyl-5-methylsulfanylimidazole-4-carboxylic acid has a molecular weight of 348.23 g/mol, XLogP of 1.37, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-boronophenyl)methyl]-2-butyl-5-methylsulfanylimidazole-4-carboxylic acid is sourced from PubChem (CID 18987819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).