methyl 3-(4-bromophenyl)-3-[[3-(2-methylsulfanylimidazol-1-yl)benzoyl]amino]propanoate

C21H20BrN3O3S — CID 55775591

IUPACmethyl 3-(4-bromophenyl)-3-[[3-(2-methylsulfanylimidazol-1-yl)benzoyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)c1cccc(-n2ccnc2SC)c1)c1ccc(Br)cc1
InChIInChI=1S/C21H20BrN3O3S/c1-28-19(26)13-18(14-6-8-16(22)9-7-14)24-20(27)15-4-3-5-17(12-15)25-11-10-23-21(25)29-2/h3-12,18H,13H2,1-2H3,(H,24,27)
InChIKeyPPWPMLOCYVDHOR-UHFFFAOYSA-N
MW474.38 g/mol
LogP4.39
Rot. Bonds7

About methyl 3-(4-bromophenyl)-3-[[3-(2-methylsulfanylimidazol-1-yl)benzoyl]amino]propanoate

methyl 3-(4-bromophenyl)-3-[[3-(2-methylsulfanylimidazol-1-yl)benzoyl]amino]propanoate (PubChem CID 55775591) has the molecular formula C21H20BrN3O3S and a molecular weight of 474.38 g/mol. Its IUPAC name is methyl 3-(4-bromophenyl)-3-[[3-(2-methylsulfanylimidazol-1-yl)benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(4-bromophenyl)-3-[[3-(2-methylsulfanylimidazol-1-yl)benzoyl]amino]propanoate
PubChem CID55775591
Molecular FormulaC21H20BrN3O3S
Molecular Weight474.38 g/mol
Exact Mass473.04
IUPAC Namemethyl 3-(4-bromophenyl)-3-[[3-(2-methylsulfanylimidazol-1-yl)benzoyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)c1cccc(-n2ccnc2SC)c1)c1ccc(Br)cc1
InChIInChI=1S/C21H20BrN3O3S/c1-28-19(26)13-18(14-6-8-16(22)9-7-14)24-20(27)15-4-3-5-17(12-15)25-11-10-23-21(25)29-2/h3-12,18H,13H2,1-2H3,(H,24,27)
InChIKeyPPWPMLOCYVDHOR-UHFFFAOYSA-N
XLogP4.39
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.38
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-(4-bromophenyl)-3-[[3-(2-methylsulfanylimidazol-1-yl)benzoyl]amino]propanoate with MolForge

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Related Compounds

N-(1-hydroxypentan-3-yl)-3-(2-methylsulfanylimidazol-1-yl)benzamide
CID 109479308
3-(2-methylsulfanylimidazol-1-yl)-N-(2,2,2-trifluoroethyl)benzamide
CID 47045716
methyl 3-(4-bromophenyl)-3-(naphthalene-2-carbonylamino)propanoate
CID 134015803
N-[4-[(2-methoxyacetyl)amino]phenyl]-3-(2-methylsulfanylimidazol-1-yl)benzamide
CID 55774767
methyl 3-(4-fluorophenyl)-3-[[3-(2-oxoimidazolidin-1-yl)benzoyl]amino]propanoate
CID 55997635
N-[2-[(4-hydroxybenzoyl)amino]ethyl]-3-(2-methylsulfanylimidazol-1-yl)benzamide
CID 55868220
ethyl 3-(2-methylsulfanylimidazol-1-yl)benzoate
CID 22224839
methyl 3-(4-bromophenyl)-3-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]propanoate
CID 55439744
N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-3-(2-methylsulfanylimidazol-1-yl)benzamide
CID 55774651
methyl 3-(4-bromophenyl)-3-[[3-(difluoromethoxy)-4-methoxybenzoyl]amino]propanoate
CID 55761802
methyl 3-[[1-(4-bromophenyl)pyrazole-4-carbonyl]amino]-3-(4-methylphenyl)propanoate
CID 55775774
methyl 3-(4-bromophenyl)-3-[(1-oxidopyridin-1-ium-4-carbonyl)amino]propanoate
CID 51284399

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-bromophenyl)-3-[[3-(2-methylsulfanylimidazol-1-yl)benzoyl]amino]propanoate?
The IUPAC name of methyl 3-(4-bromophenyl)-3-[[3-(2-methylsulfanylimidazol-1-yl)benzoyl]amino]propanoate (CID 55775591) is methyl 3-(4-bromophenyl)-3-[[3-(2-methylsulfanylimidazol-1-yl)benzoyl]amino]propanoate.
What is the SMILES notation for methyl 3-(4-bromophenyl)-3-[[3-(2-methylsulfanylimidazol-1-yl)benzoyl]amino]propanoate?
The canonical SMILES for methyl 3-(4-bromophenyl)-3-[[3-(2-methylsulfanylimidazol-1-yl)benzoyl]amino]propanoate is COC(=O)CC(NC(=O)c1cccc(-n2ccnc2SC)c1)c1ccc(Br)cc1.
What is the InChIKey of methyl 3-(4-bromophenyl)-3-[[3-(2-methylsulfanylimidazol-1-yl)benzoyl]amino]propanoate?
The InChIKey is PPWPMLOCYVDHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O3S/c1-28-19(26)13-18(14-6-8-16(22)9-7-14)24-20(27)15-4-3-5-17(12-15)25-11-10-23-21(25)29-2/h3-12,18H,13H2,1-2H3,(H,24,27).
What are the key properties of methyl 3-(4-bromophenyl)-3-[[3-(2-methylsulfanylimidazol-1-yl)benzoyl]amino]propanoate?
methyl 3-(4-bromophenyl)-3-[[3-(2-methylsulfanylimidazol-1-yl)benzoyl]amino]propanoate has a molecular weight of 474.38 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-bromophenyl)-3-[[3-(2-methylsulfanylimidazol-1-yl)benzoyl]amino]propanoate is sourced from PubChem (CID 55775591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).