ethyl 2-butyl-5-methylsulfanyl-3-[[4-[2-(propoxycarbonylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate

C28H35N3O6S2 — CID 11813838

IUPACethyl 2-butyl-5-methylsulfanyl-3-[[4-[2-(propoxycarbonylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate
SMILESCCCCc1nc(SC)c(C(=O)OCC)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC)cc1
InChIInChI=1S/C28H35N3O6S2/c1-5-8-13-24-29-26(38-4)25(27(32)36-7-3)31(24)19-20-14-16-21(17-15-20)22-11-9-10-12-23(22)39(34,35)30-28(33)37-18-6-2/h9-12,14-17H,5-8,13,18-19H2,1-4H3,(H,30,33)
InChIKeyIBWKNORVGNCFHE-UHFFFAOYSA-N
MW573.74 g/mol
LogP5.66
Rot. Bonds13

About ethyl 2-butyl-5-methylsulfanyl-3-[[4-[2-(propoxycarbonylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate

ethyl 2-butyl-5-methylsulfanyl-3-[[4-[2-(propoxycarbonylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate (PubChem CID 11813838) has the molecular formula C28H35N3O6S2 and a molecular weight of 573.74 g/mol. Its IUPAC name is ethyl 2-butyl-5-methylsulfanyl-3-[[4-[2-(propoxycarbonylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-butyl-5-methylsulfanyl-3-[[4-[2-(propoxycarbonylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate
PubChem CID11813838
Molecular FormulaC28H35N3O6S2
Molecular Weight573.74 g/mol
Exact Mass573.20
IUPAC Nameethyl 2-butyl-5-methylsulfanyl-3-[[4-[2-(propoxycarbonylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate
SMILESCCCCc1nc(SC)c(C(=O)OCC)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC)cc1
InChIInChI=1S/C28H35N3O6S2/c1-5-8-13-24-29-26(38-4)25(27(32)36-7-3)31(24)19-20-14-16-21(17-15-20)22-11-9-10-12-23(22)39(34,35)30-28(33)37-18-6-2/h9-12,14-17H,5-8,13,18-19H2,1-4H3,(H,30,33)
InChIKeyIBWKNORVGNCFHE-UHFFFAOYSA-N
XLogP5.66
TPSA116.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.74
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamothioylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 10348372
2-[2-butyl-3-[[4-[2-(ethoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-5-methylsulfanylimidazol-4-yl]prop-2-enoic acid
CID 139747846
1-[2-[4-[(5-acetyl-2-butyl-4-methylsulfanylimidazol-1-yl)methyl]phenyl]phenyl]sulfonyl-3-propylurea
CID 67559771
dipotassium;2-butyl-5-methylsulfanyl-3-[[4-[2-[(C-oxido-N-propylcarbonimidoyl)sulfamoyl]phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 11585346
methyl 2-[[2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]acetate
CID 10483924
2-[2-butyl-5-methylsulfanyl-3-[[4-(2-sulfamoylphenyl)phenyl]methyl]imidazol-4-yl]prop-2-enoic acid
CID 86754743
ethyl 2-cyclopropyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 10099246
2-[4-[[2-butyl-5-(hydroxymethyl)-4-methylsulfanylimidazol-1-yl]methyl]phenyl]benzenesulfonamide
CID 10095057
2-butyl-5-phenylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 10461320
ethyl 2-butyl-3-[[4-[5-[(E)-dimethylaminomethylideneamino]sulfonyl-2-methylphenyl]phenyl]methyl]-5-methylsulfanylimidazole-4-carboxylate
CID 18400085
(2-benzoylphenyl)methyl 5-ethyl-3-[[4-[2-(2-phenylethoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylate
CID 19430458
N-[2-[4-[(2-butyl-5,6-dimethylimidazo[1,2-b][1,2,4]triazol-3-yl)methyl]phenyl]phenyl]sulfonylbenzamide
CID 19779413

Frequently Asked Questions

What is the IUPAC name of ethyl 2-butyl-5-methylsulfanyl-3-[[4-[2-(propoxycarbonylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate?
The IUPAC name of ethyl 2-butyl-5-methylsulfanyl-3-[[4-[2-(propoxycarbonylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate (CID 11813838) is ethyl 2-butyl-5-methylsulfanyl-3-[[4-[2-(propoxycarbonylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate.
What is the SMILES notation for ethyl 2-butyl-5-methylsulfanyl-3-[[4-[2-(propoxycarbonylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate?
The canonical SMILES for ethyl 2-butyl-5-methylsulfanyl-3-[[4-[2-(propoxycarbonylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate is CCCCc1nc(SC)c(C(=O)OCC)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC)cc1.
What is the InChIKey of ethyl 2-butyl-5-methylsulfanyl-3-[[4-[2-(propoxycarbonylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate?
The InChIKey is IBWKNORVGNCFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O6S2/c1-5-8-13-24-29-26(38-4)25(27(32)36-7-3)31(24)19-20-14-16-21(17-15-20)22-11-9-10-12-23(22)39(34,35)30-28(33)37-18-6-2/h9-12,14-17H,5-8,13,18-19H2,1-4H3,(H,30,33).
What are the key properties of ethyl 2-butyl-5-methylsulfanyl-3-[[4-[2-(propoxycarbonylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate?
ethyl 2-butyl-5-methylsulfanyl-3-[[4-[2-(propoxycarbonylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate has a molecular weight of 573.74 g/mol, XLogP of 5.66, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-butyl-5-methylsulfanyl-3-[[4-[2-(propoxycarbonylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate is sourced from PubChem (CID 11813838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).