ethyl 2-butyl-5-methylsulfanyl-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazole-4-carboxylate

C24H35BN2O4S — CID 18400069

IUPACethyl 2-butyl-5-methylsulfanyl-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazole-4-carboxylate
SMILESCCCCc1nc(SC)c(C(=O)OCC)n1Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C24H35BN2O4S/c1-8-10-11-19-26-21(32-7)20(22(28)29-9-2)27(19)16-17-12-14-18(15-13-17)25-30-23(3,4)24(5,6)31-25/h12-15H,8-11,16H2,1-7H3
InChIKeyPJWGNDOJLVFINW-UHFFFAOYSA-N
MW458.43 g/mol
LogP4.47
Rot. Bonds9

About ethyl 2-butyl-5-methylsulfanyl-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazole-4-carboxylate

ethyl 2-butyl-5-methylsulfanyl-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazole-4-carboxylate (PubChem CID 18400069) has the molecular formula C24H35BN2O4S and a molecular weight of 458.43 g/mol. Its IUPAC name is ethyl 2-butyl-5-methylsulfanyl-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-butyl-5-methylsulfanyl-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazole-4-carboxylate
PubChem CID18400069
Molecular FormulaC24H35BN2O4S
Molecular Weight458.43 g/mol
Exact Mass458.24
IUPAC Nameethyl 2-butyl-5-methylsulfanyl-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazole-4-carboxylate
SMILESCCCCc1nc(SC)c(C(=O)OCC)n1Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C24H35BN2O4S/c1-8-10-11-19-26-21(32-7)20(22(28)29-9-2)27(19)16-17-12-14-18(15-13-17)25-30-23(3,4)24(5,6)31-25/h12-15H,8-11,16H2,1-7H3
InChIKeyPJWGNDOJLVFINW-UHFFFAOYSA-N
XLogP4.47
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.43
LogP ≤ 54.47
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-3-[[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-5-methylsulfanylimidazole-4-carboxylate
CID 18987813
ethyl 2-butyl-5-methylsulfanyl-3-[[4-[2-(propoxycarbonylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 11813838
ethyl 2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamothioylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 10348372
ethyl 2-butyl-3-[[4-[5-[(E)-dimethylaminomethylideneamino]sulfonyl-2-methylphenyl]phenyl]methyl]-5-methylsulfanylimidazole-4-carboxylate
CID 18400085
ethyl 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrazole-4-carboxylate
CID 175986068
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
ethyl 1-[(4-methoxyphenyl)methyl]-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]triazole-4-carboxylate
CID 156755941
2-[2-butyl-3-[[4-[2-(ethoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-5-methylsulfanylimidazol-4-yl]prop-2-enoic acid
CID 139747846
ethyl 3-amino-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2-carboxylate
CID 67052952
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-5-methylsulfanyl-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazole-4-carboxylate?
The IUPAC name of 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) is ethyl 2-butyl-5-methylsulfanyl-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazole-4-carboxylate.
What is the SMILES notation for ethyl 2-butyl-5-methylsulfanyl-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazole-4-carboxylate?
The canonical SMILES for ethyl 2-butyl-5-methylsulfanyl-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazole-4-carboxylate is CCCCc1nc(SC)c(C(=O)OCC)n1Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of ethyl 2-butyl-5-methylsulfanyl-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazole-4-carboxylate?
The InChIKey is PJWGNDOJLVFINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35BN2O4S/c1-8-10-11-19-26-21(32-7)20(22(28)29-9-2)27(19)16-17-12-14-18(15-13-17)25-30-23(3,4)24(5,6)31-25/h12-15H,8-11,16H2,1-7H3.
What are the key properties of ethyl 2-butyl-5-methylsulfanyl-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazole-4-carboxylate?
ethyl 2-butyl-5-methylsulfanyl-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazole-4-carboxylate has a molecular weight of 458.43 g/mol, XLogP of 4.47, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-butyl-5-methylsulfanyl-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazole-4-carboxylate is sourced from PubChem (CID 18400069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).