ethyl 3-benzyl-5-(2,2-dimethylpropanoylamino)-2-methylsulfanylimidazole-4-carboxylate

C19H25N3O3S — CID 59303117

IUPACethyl 3-benzyl-5-(2,2-dimethylpropanoylamino)-2-methylsulfanylimidazole-4-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)(C)C)nc(SC)n1Cc1ccccc1
InChIInChI=1S/C19H25N3O3S/c1-6-25-16(23)14-15(20-17(24)19(2,3)4)21-18(26-5)22(14)12-13-10-8-7-9-11-13/h7-11H,6,12H2,1-5H3,(H,20,24)
InChIKeyZDKAVLQMTMHIQL-UHFFFAOYSA-N
MW375.49 g/mol
LogP3.81
Rot. Bonds6

About ethyl 3-benzyl-5-(2,2-dimethylpropanoylamino)-2-methylsulfanylimidazole-4-carboxylate

ethyl 3-benzyl-5-(2,2-dimethylpropanoylamino)-2-methylsulfanylimidazole-4-carboxylate (PubChem CID 59303117) has the molecular formula C19H25N3O3S and a molecular weight of 375.49 g/mol. Its IUPAC name is ethyl 3-benzyl-5-(2,2-dimethylpropanoylamino)-2-methylsulfanylimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzyl-5-(2,2-dimethylpropanoylamino)-2-methylsulfanylimidazole-4-carboxylate
PubChem CID59303117
Molecular FormulaC19H25N3O3S
Molecular Weight375.49 g/mol
Exact Mass375.16
IUPAC Nameethyl 3-benzyl-5-(2,2-dimethylpropanoylamino)-2-methylsulfanylimidazole-4-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)(C)C)nc(SC)n1Cc1ccccc1
InChIInChI=1S/C19H25N3O3S/c1-6-25-16(23)14-15(20-17(24)19(2,3)4)21-18(26-5)22(14)12-13-10-8-7-9-11-13/h7-11H,6,12H2,1-5H3,(H,20,24)
InChIKeyZDKAVLQMTMHIQL-UHFFFAOYSA-N
XLogP3.81
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 3-benzyl-5-(2,2-dimethylpropanoylamino)-2-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 3-benzyl-5-(2,2-dimethylpropanoylamino)-2-methylsulfanylimidazole-4-carboxylate?
The IUPAC name of ethyl 3-benzyl-5-(2,2-dimethylpropanoylamino)-2-methylsulfanylimidazole-4-carboxylate (CID 59303117) is ethyl 3-benzyl-5-(2,2-dimethylpropanoylamino)-2-methylsulfanylimidazole-4-carboxylate.
What is the SMILES notation for ethyl 3-benzyl-5-(2,2-dimethylpropanoylamino)-2-methylsulfanylimidazole-4-carboxylate?
The canonical SMILES for ethyl 3-benzyl-5-(2,2-dimethylpropanoylamino)-2-methylsulfanylimidazole-4-carboxylate is CCOC(=O)c1c(NC(=O)C(C)(C)C)nc(SC)n1Cc1ccccc1.
What is the InChIKey of ethyl 3-benzyl-5-(2,2-dimethylpropanoylamino)-2-methylsulfanylimidazole-4-carboxylate?
The InChIKey is ZDKAVLQMTMHIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3S/c1-6-25-16(23)14-15(20-17(24)19(2,3)4)21-18(26-5)22(14)12-13-10-8-7-9-11-13/h7-11H,6,12H2,1-5H3,(H,20,24).
What are the key properties of ethyl 3-benzyl-5-(2,2-dimethylpropanoylamino)-2-methylsulfanylimidazole-4-carboxylate?
ethyl 3-benzyl-5-(2,2-dimethylpropanoylamino)-2-methylsulfanylimidazole-4-carboxylate has a molecular weight of 375.49 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzyl-5-(2,2-dimethylpropanoylamino)-2-methylsulfanylimidazole-4-carboxylate is sourced from PubChem (CID 59303117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).