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

C28H36N4O5S2 — CID 10393298

IUPACethyl 2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate
SMILESCCCCc1nc(SC)c(C(=O)OCC)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)NCCC)cc1
InChIInChI=1S/C28H36N4O5S2/c1-5-8-13-24-30-26(38-4)25(27(33)37-7-3)32(24)19-20-14-16-21(17-15-20)22-11-9-10-12-23(22)39(35,36)31-28(34)29-18-6-2/h9-12,14-17H,5-8,13,18-19H2,1-4H3,(H2,29,31,34)
InChIKeyBVOOIJZUEZGYAJ-UHFFFAOYSA-N
MW572.75 g/mol
LogP5.24
Rot. Bonds13

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

ethyl 2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate (PubChem CID 10393298) has the molecular formula C28H36N4O5S2 and a molecular weight of 572.75 g/mol. Its IUPAC name is ethyl 2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate
PubChem CID10393298
Molecular FormulaC28H36N4O5S2
Molecular Weight572.75 g/mol
Exact Mass572.21
IUPAC Nameethyl 2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate
SMILESCCCCc1nc(SC)c(C(=O)OCC)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)NCCC)cc1
InChIInChI=1S/C28H36N4O5S2/c1-5-8-13-24-30-26(38-4)25(27(33)37-7-3)32(24)19-20-14-16-21(17-15-20)22-11-9-10-12-23(22)39(35,36)31-28(34)29-18-6-2/h9-12,14-17H,5-8,13,18-19H2,1-4H3,(H2,29,31,34)
InChIKeyBVOOIJZUEZGYAJ-UHFFFAOYSA-N
XLogP5.24
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.75
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate?
The IUPAC name of ethyl 2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate (CID 10393298) is ethyl 2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate.
What is the SMILES notation for ethyl 2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate?
The canonical SMILES for ethyl 2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate is CCCCc1nc(SC)c(C(=O)OCC)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)NCCC)cc1.
What is the InChIKey of ethyl 2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate?
The InChIKey is BVOOIJZUEZGYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O5S2/c1-5-8-13-24-30-26(38-4)25(27(33)37-7-3)32(24)19-20-14-16-21(17-15-20)22-11-9-10-12-23(22)39(35,36)31-28(34)29-18-6-2/h9-12,14-17H,5-8,13,18-19H2,1-4H3,(H2,29,31,34).
What are the key properties of ethyl 2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate?
ethyl 2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate has a molecular weight of 572.75 g/mol, XLogP of 5.24, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate is sourced from PubChem (CID 10393298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).