methyl 4-[[2-[1-(2-phenylethyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate

C21H21N3O3S — CID 1318941

IUPACmethyl 4-[[2-[1-(2-phenylethyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nccn2CCc2ccccc2)cc1
InChIInChI=1S/C21H21N3O3S/c1-27-20(26)17-7-9-18(10-8-17)23-19(25)15-28-21-22-12-14-24(21)13-11-16-5-3-2-4-6-16/h2-10,12,14H,11,13,15H2,1H3,(H,23,25)
InChIKeyMAZIQKNPOQDDKL-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.64
Rot. Bonds8

About methyl 4-[[2-[1-(2-phenylethyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate

methyl 4-[[2-[1-(2-phenylethyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate (PubChem CID 1318941) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is methyl 4-[[2-[1-(2-phenylethyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[1-(2-phenylethyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate
PubChem CID1318941
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Namemethyl 4-[[2-[1-(2-phenylethyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nccn2CCc2ccccc2)cc1
InChIInChI=1S/C21H21N3O3S/c1-27-20(26)17-7-9-18(10-8-17)23-19(25)15-28-21-22-12-14-24(21)13-11-16-5-3-2-4-6-16/h2-10,12,14H,11,13,15H2,1H3,(H,23,25)
InChIKeyMAZIQKNPOQDDKL-UHFFFAOYSA-N
XLogP3.64
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[1-(2-phenylethyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[1-(2-phenylethyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate (CID 1318941) is methyl 4-[[2-[1-(2-phenylethyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[1-(2-phenylethyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[1-(2-phenylethyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CSc2nccn2CCc2ccccc2)cc1.
What is the InChIKey of methyl 4-[[2-[1-(2-phenylethyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate?
The InChIKey is MAZIQKNPOQDDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-27-20(26)17-7-9-18(10-8-17)23-19(25)15-28-21-22-12-14-24(21)13-11-16-5-3-2-4-6-16/h2-10,12,14H,11,13,15H2,1H3,(H,23,25).
What are the key properties of methyl 4-[[2-[1-(2-phenylethyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate?
methyl 4-[[2-[1-(2-phenylethyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate has a molecular weight of 395.48 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[1-(2-phenylethyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 1318941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).