ethyl 4-[[2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate

C22H23N3O3S — CID 3405329

IUPACethyl 4-[[2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nccn2-c2cccc(C)c2C)cc1
InChIInChI=1S/C22H23N3O3S/c1-4-28-21(27)17-8-10-18(11-9-17)24-20(26)14-29-22-23-12-13-25(22)19-7-5-6-15(2)16(19)3/h5-13H,4,14H2,1-3H3,(H,24,26)
InChIKeyQYHQVSGUAZDLRM-UHFFFAOYSA-N
MW409.51 g/mol
LogP4.40
Rot. Bonds7

About ethyl 4-[[2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate

ethyl 4-[[2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate (PubChem CID 3405329) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is ethyl 4-[[2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate
PubChem CID3405329
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Nameethyl 4-[[2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nccn2-c2cccc(C)c2C)cc1
InChIInChI=1S/C22H23N3O3S/c1-4-28-21(27)17-8-10-18(11-9-17)24-20(26)14-29-22-23-12-13-25(22)19-7-5-6-15(2)16(19)3/h5-13H,4,14H2,1-3H3,(H,24,26)
InChIKeyQYHQVSGUAZDLRM-UHFFFAOYSA-N
XLogP4.40
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate 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

Methyl 2-phenyl-4-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methylamino]benzoate
CID 10116294
2-[(1-methyl-1H-imidazol-2-yl)thio]-N-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)acetamide
CID 975599
methyl 4-[({[1-(2-phenylethyl)-1H-imidazol-2-yl]thio}acetyl)amino]benzoate
CID 1318941
ethyl 4-({[3-(1H-imidazol-1-yl)propyl]carbamothioyl}amino)benzoate
CID 2891425
ethyl 4-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]acetamido}benzoate
CID 648695
4-[2-(4-Pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-benzoic acid ethyl ester
CID 1145657
Methyl 4-[2-(4-(3-pyridyl)-1,2,4-triazol-3-ylthio)acetylamino]benzoate
CID 1163944
Methyl 2-[2-(1-methylimidazol-2-ylthio)acetylamino]benzoate
CID 3000070
Ethyl 3-[(3-bromobenzoyl)amino]-4-imidazol-1-ylbenzoate
CID 4291888
Ethyl 4-[[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate
CID 4361060
Ethyl 3-[(4-tert-butylbenzoyl)amino]-4-imidazol-1-ylbenzoate
CID 5055844
Methyl 4-[[2-[1-[(4-chlorophenyl)methyl]imidazol-2-yl]sulfanylacetyl]amino]benzoate
CID 7151076

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate (CID 3405329) is ethyl 4-[[2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2nccn2-c2cccc(C)c2C)cc1.
What is the InChIKey of ethyl 4-[[2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate?
The InChIKey is QYHQVSGUAZDLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-4-28-21(27)17-8-10-18(11-9-17)24-20(26)14-29-22-23-12-13-25(22)19-7-5-6-15(2)16(19)3/h5-13H,4,14H2,1-3H3,(H,24,26).
What are the key properties of ethyl 4-[[2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate?
ethyl 4-[[2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate has a molecular weight of 409.51 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 3405329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).