ethyl 2-butyl-3-[[3-[3-(cyanosulfamoyl)phenyl]phenyl]methyl]-5-methylsulfanylimidazole-4-carboxylate

C25H28N4O4S2 — CID 15411164

IUPACethyl 2-butyl-3-[[3-[3-(cyanosulfamoyl)phenyl]phenyl]methyl]-5-methylsulfanylimidazole-4-carboxylate
SMILESCCCCc1nc(SC)c(C(=O)OCC)n1Cc1cccc(-c2cccc(S(=O)(=O)NC#N)c2)c1
InChIInChI=1S/C25H28N4O4S2/c1-4-6-13-22-28-24(34-3)23(25(30)33-5-2)29(22)16-18-9-7-10-19(14-18)20-11-8-12-21(15-20)35(31,32)27-17-26/h7-12,14-15,27H,4-6,13,16H2,1-3H3
InChIKeySXLGATGKBMNGRD-UHFFFAOYSA-N
MW512.66 g/mol
LogP4.60
Rot. Bonds11

About ethyl 2-butyl-3-[[3-[3-(cyanosulfamoyl)phenyl]phenyl]methyl]-5-methylsulfanylimidazole-4-carboxylate

ethyl 2-butyl-3-[[3-[3-(cyanosulfamoyl)phenyl]phenyl]methyl]-5-methylsulfanylimidazole-4-carboxylate (PubChem CID 15411164) has the molecular formula C25H28N4O4S2 and a molecular weight of 512.66 g/mol. Its IUPAC name is ethyl 2-butyl-3-[[3-[3-(cyanosulfamoyl)phenyl]phenyl]methyl]-5-methylsulfanylimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-butyl-3-[[3-[3-(cyanosulfamoyl)phenyl]phenyl]methyl]-5-methylsulfanylimidazole-4-carboxylate
PubChem CID15411164
Molecular FormulaC25H28N4O4S2
Molecular Weight512.66 g/mol
Exact Mass512.16
IUPAC Nameethyl 2-butyl-3-[[3-[3-(cyanosulfamoyl)phenyl]phenyl]methyl]-5-methylsulfanylimidazole-4-carboxylate
SMILESCCCCc1nc(SC)c(C(=O)OCC)n1Cc1cccc(-c2cccc(S(=O)(=O)NC#N)c2)c1
InChIInChI=1S/C25H28N4O4S2/c1-4-6-13-22-28-24(34-3)23(25(30)33-5-2)29(22)16-18-9-7-10-19(14-18)20-11-8-12-21(15-20)35(31,32)27-17-26/h7-12,14-15,27H,4-6,13,16H2,1-3H3
InChIKeySXLGATGKBMNGRD-UHFFFAOYSA-N
XLogP4.60
TPSA114.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.66
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

Analyze ethyl 2-butyl-3-[[3-[3-(cyanosulfamoyl)phenyl]phenyl]methyl]-5-methylsulfanylimidazole-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-3-[[3-[3-(cyanosulfamoyl)phenyl]phenyl]methyl]-5-methylsulfanylimidazole-4-carboxylate?
The IUPAC name of ethyl 2-butyl-3-[[3-[3-(cyanosulfamoyl)phenyl]phenyl]methyl]-5-methylsulfanylimidazole-4-carboxylate (CID 15411164) is ethyl 2-butyl-3-[[3-[3-(cyanosulfamoyl)phenyl]phenyl]methyl]-5-methylsulfanylimidazole-4-carboxylate.
What is the SMILES notation for ethyl 2-butyl-3-[[3-[3-(cyanosulfamoyl)phenyl]phenyl]methyl]-5-methylsulfanylimidazole-4-carboxylate?
The canonical SMILES for ethyl 2-butyl-3-[[3-[3-(cyanosulfamoyl)phenyl]phenyl]methyl]-5-methylsulfanylimidazole-4-carboxylate is CCCCc1nc(SC)c(C(=O)OCC)n1Cc1cccc(-c2cccc(S(=O)(=O)NC#N)c2)c1.
What is the InChIKey of ethyl 2-butyl-3-[[3-[3-(cyanosulfamoyl)phenyl]phenyl]methyl]-5-methylsulfanylimidazole-4-carboxylate?
The InChIKey is SXLGATGKBMNGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4S2/c1-4-6-13-22-28-24(34-3)23(25(30)33-5-2)29(22)16-18-9-7-10-19(14-18)20-11-8-12-21(15-20)35(31,32)27-17-26/h7-12,14-15,27H,4-6,13,16H2,1-3H3.
What are the key properties of ethyl 2-butyl-3-[[3-[3-(cyanosulfamoyl)phenyl]phenyl]methyl]-5-methylsulfanylimidazole-4-carboxylate?
ethyl 2-butyl-3-[[3-[3-(cyanosulfamoyl)phenyl]phenyl]methyl]-5-methylsulfanylimidazole-4-carboxylate has a molecular weight of 512.66 g/mol, XLogP of 4.60, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-butyl-3-[[3-[3-(cyanosulfamoyl)phenyl]phenyl]methyl]-5-methylsulfanylimidazole-4-carboxylate is sourced from PubChem (CID 15411164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).