ethyl 1-phenyl-5-[(2-sulfanylacetyl)amino]imidazole-4-carboxylate

C14H15N3O3S — CID 88972654

IUPACethyl 1-phenyl-5-[(2-sulfanylacetyl)amino]imidazole-4-carboxylate
SMILESCCOC(=O)c1ncn(-c2ccccc2)c1NC(=O)CS
InChIInChI=1S/C14H15N3O3S/c1-2-20-14(19)12-13(16-11(18)8-21)17(9-15-12)10-6-4-3-5-7-10/h3-7,9,21H,2,8H2,1H3,(H,16,18)
InChIKeyGUQXHMMVUBIBOJ-UHFFFAOYSA-N
MW305.36 g/mol
LogP1.92
Rot. Bonds5

About ethyl 1-phenyl-5-[(2-sulfanylacetyl)amino]imidazole-4-carboxylate

ethyl 1-phenyl-5-[(2-sulfanylacetyl)amino]imidazole-4-carboxylate (PubChem CID 88972654) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is ethyl 1-phenyl-5-[(2-sulfanylacetyl)amino]imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-phenyl-5-[(2-sulfanylacetyl)amino]imidazole-4-carboxylate
PubChem CID88972654
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Nameethyl 1-phenyl-5-[(2-sulfanylacetyl)amino]imidazole-4-carboxylate
SMILESCCOC(=O)c1ncn(-c2ccccc2)c1NC(=O)CS
InChIInChI=1S/C14H15N3O3S/c1-2-20-14(19)12-13(16-11(18)8-21)17(9-15-12)10-6-4-3-5-7-10/h3-7,9,21H,2,8H2,1H3,(H,16,18)
InChIKeyGUQXHMMVUBIBOJ-UHFFFAOYSA-N
XLogP1.92
TPSA73.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze ethyl 1-phenyl-5-[(2-sulfanylacetyl)amino]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

Related Compounds

ethyl 5-acetamido-3-phenylimidazole-4-carboxylate
CID 12955184
ethyl 5-amino-1-pyridin-3-ylimidazole-4-carboxylate
CID 42647388
ethyl 1-phenylbenzimidazole-5-carboxylate
CID 175878732
methyl 1-phenyl-5-propan-2-ylimidazole-4-carboxylate
CID 11776585
ethyl 1-methyl-5-(4,4,4-trifluorobutanoylamino)imidazole-4-carboxylate
CID 69076423
diethyl 5-(tert-butylamino)-1-phenylpyrazole-3,4-dicarboxylate
CID 135063688
ethyl 5-(butanoylamino)-1-phenylpyrazole-4-carboxylate
CID 5054602
ethyl 4-oxo-3-phenylphthalazine-1-carboxylate
CID 12695680
diethyl 1-benzylimidazole-4,5-dicarboxylate
CID 852453
ethyl 2-methyl-3,5-dioxo-4-phenyl-1,2,4-triazine-6-carboxylate
CID 90397805
diethyl 3,4-dihydroxy-1-phenylpyrrole-2,5-dicarboxylate
CID 2801528
ethyl 4-[(2-methoxyacetyl)amino]-6-oxo-1-phenylpyridazine-3-carboxylate
CID 16839304

Frequently Asked Questions

What is the IUPAC name of ethyl 1-phenyl-5-[(2-sulfanylacetyl)amino]imidazole-4-carboxylate?
The IUPAC name of ethyl 1-phenyl-5-[(2-sulfanylacetyl)amino]imidazole-4-carboxylate (CID 88972654) is ethyl 1-phenyl-5-[(2-sulfanylacetyl)amino]imidazole-4-carboxylate.
What is the SMILES notation for ethyl 1-phenyl-5-[(2-sulfanylacetyl)amino]imidazole-4-carboxylate?
The canonical SMILES for ethyl 1-phenyl-5-[(2-sulfanylacetyl)amino]imidazole-4-carboxylate is CCOC(=O)c1ncn(-c2ccccc2)c1NC(=O)CS.
What is the InChIKey of ethyl 1-phenyl-5-[(2-sulfanylacetyl)amino]imidazole-4-carboxylate?
The InChIKey is GUQXHMMVUBIBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c1-2-20-14(19)12-13(16-11(18)8-21)17(9-15-12)10-6-4-3-5-7-10/h3-7,9,21H,2,8H2,1H3,(H,16,18).
What are the key properties of ethyl 1-phenyl-5-[(2-sulfanylacetyl)amino]imidazole-4-carboxylate?
ethyl 1-phenyl-5-[(2-sulfanylacetyl)amino]imidazole-4-carboxylate has a molecular weight of 305.36 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-phenyl-5-[(2-sulfanylacetyl)amino]imidazole-4-carboxylate is sourced from PubChem (CID 88972654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).