ethyl 2-butyl-3-[[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-5-methylsulfanylimidazole-4-carboxylate

C22H31BN2O4S — CID 18987813

IUPACethyl 2-butyl-3-[[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-5-methylsulfanylimidazole-4-carboxylate
SMILESCCCCc1nc(SC)c(C(=O)OCC)n1Cc1ccc(B2OCC(C)(C)O2)cc1
InChIInChI=1S/C22H31BN2O4S/c1-6-8-9-18-24-20(30-5)19(21(26)27-7-2)25(18)14-16-10-12-17(13-11-16)23-28-15-22(3,4)29-23/h10-13H,6-9,14-15H2,1-5H3
InChIKeyZPTIXGACNDKMFL-UHFFFAOYSA-N
MW430.38 g/mol
LogP3.69
Rot. Bonds9

About ethyl 2-butyl-3-[[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-5-methylsulfanylimidazole-4-carboxylate

ethyl 2-butyl-3-[[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-5-methylsulfanylimidazole-4-carboxylate (PubChem CID 18987813) has the molecular formula C22H31BN2O4S and a molecular weight of 430.38 g/mol. Its IUPAC name is ethyl 2-butyl-3-[[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-5-methylsulfanylimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-butyl-3-[[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-5-methylsulfanylimidazole-4-carboxylate
PubChem CID18987813
Molecular FormulaC22H31BN2O4S
Molecular Weight430.38 g/mol
Exact Mass430.21
IUPAC Nameethyl 2-butyl-3-[[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-5-methylsulfanylimidazole-4-carboxylate
SMILESCCCCc1nc(SC)c(C(=O)OCC)n1Cc1ccc(B2OCC(C)(C)O2)cc1
InChIInChI=1S/C22H31BN2O4S/c1-6-8-9-18-24-20(30-5)19(21(26)27-7-2)25(18)14-16-10-12-17(13-11-16)23-28-15-22(3,4)29-23/h10-13H,6-9,14-15H2,1-5H3
InChIKeyZPTIXGACNDKMFL-UHFFFAOYSA-N
XLogP3.69
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.38
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
ethyl 2-butyl-5-methylsulfanyl-3-[[4-[2-(propoxycarbonylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 11813838
ethyl 2-butyl-3-[[4-[5-[(E)-dimethylaminomethylideneamino]sulfonyl-2-methylphenyl]phenyl]methyl]-5-methylsulfanylimidazole-4-carboxylate
CID 18400085
ethyl 2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamothioylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 10348372
3-[(4-boronophenyl)methyl]-2-butyl-5-methylsulfanylimidazole-4-carboxylic acid
CID 18987819
ethyl 2-butyl-3-[[3-[3-(cyanosulfamoyl)phenyl]phenyl]methyl]-5-methylsulfanylimidazole-4-carboxylate
CID 15411164
ethyl 2-butyl-3-[[3-[[3-[(E)-dimethylaminomethylideneamino]sulfonylphenyl]methyl]phenyl]methyl]-5-methylsulfanylimidazole-4-carboxylate
CID 18520202
2-[2-butyl-3-[[4-[2-(ethoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-5-methylsulfanylimidazol-4-yl]prop-2-enoic acid
CID 139747846
ethyl 2-butyl-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-(6-ethoxy-6-oxohexyl)sulfanylimidazole-4-carboxylate
CID 54022882
ethyl 8-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylate
CID 174004081
diethyl 7-benzyl-3,3-dioctyl-2,4-dihydro-[1,4]dioxepino[2,3-c]pyrrole-6,8-dicarboxylate
CID 10995576
2-[2-butyl-5-methylsulfanyl-3-[[4-(2-sulfamoylphenyl)phenyl]methyl]imidazol-4-yl]prop-2-enoic acid
CID 86754743

Frequently Asked Questions

What is the IUPAC name of ethyl 2-butyl-3-[[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-5-methylsulfanylimidazole-4-carboxylate?
The IUPAC name of ethyl 2-butyl-3-[[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-5-methylsulfanylimidazole-4-carboxylate (CID 18987813) is ethyl 2-butyl-3-[[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-5-methylsulfanylimidazole-4-carboxylate.
What is the SMILES notation for ethyl 2-butyl-3-[[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-5-methylsulfanylimidazole-4-carboxylate?
The canonical SMILES for ethyl 2-butyl-3-[[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-5-methylsulfanylimidazole-4-carboxylate is CCCCc1nc(SC)c(C(=O)OCC)n1Cc1ccc(B2OCC(C)(C)O2)cc1.
What is the InChIKey of ethyl 2-butyl-3-[[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-5-methylsulfanylimidazole-4-carboxylate?
The InChIKey is ZPTIXGACNDKMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31BN2O4S/c1-6-8-9-18-24-20(30-5)19(21(26)27-7-2)25(18)14-16-10-12-17(13-11-16)23-28-15-22(3,4)29-23/h10-13H,6-9,14-15H2,1-5H3.
What are the key properties of ethyl 2-butyl-3-[[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-5-methylsulfanylimidazole-4-carboxylate?
ethyl 2-butyl-3-[[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-5-methylsulfanylimidazole-4-carboxylate has a molecular weight of 430.38 g/mol, XLogP of 3.69, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-butyl-3-[[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-5-methylsulfanylimidazole-4-carboxylate is sourced from PubChem (CID 18987813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).