methyl 3-bromo-2-[[2-[3-(2,4,6-trimethylphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetyl]amino]benzoate

C25H23BrN4O3S — CID 71596736

IUPACmethyl 3-bromo-2-[[2-[3-(2,4,6-trimethylphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1cccc(Br)c1NC(=O)CSc1nc2cccnc2n1-c1c(C)cc(C)cc1C
InChIInChI=1S/C25H23BrN4O3S/c1-14-11-15(2)22(16(3)12-14)30-23-19(9-6-10-27-23)28-25(30)34-13-20(31)29-21-17(24(32)33-4)7-5-8-18(21)26/h5-12H,13H2,1-4H3,(H,29,31)
InChIKeyUGJQPMYBJFSZJT-UHFFFAOYSA-N
MW539.46 g/mol
LogP5.63
Rot. Bonds6

About methyl 3-bromo-2-[[2-[3-(2,4,6-trimethylphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetyl]amino]benzoate

methyl 3-bromo-2-[[2-[3-(2,4,6-trimethylphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetyl]amino]benzoate (PubChem CID 71596736) has the molecular formula C25H23BrN4O3S and a molecular weight of 539.46 g/mol. Its IUPAC name is methyl 3-bromo-2-[[2-[3-(2,4,6-trimethylphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-2-[[2-[3-(2,4,6-trimethylphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetyl]amino]benzoate
PubChem CID71596736
Molecular FormulaC25H23BrN4O3S
Molecular Weight539.46 g/mol
Exact Mass538.07
IUPAC Namemethyl 3-bromo-2-[[2-[3-(2,4,6-trimethylphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1cccc(Br)c1NC(=O)CSc1nc2cccnc2n1-c1c(C)cc(C)cc1C
InChIInChI=1S/C25H23BrN4O3S/c1-14-11-15(2)22(16(3)12-14)30-23-19(9-6-10-27-23)28-25(30)34-13-20(31)29-21-17(24(32)33-4)7-5-8-18(21)26/h5-12H,13H2,1-4H3,(H,29,31)
InChIKeyUGJQPMYBJFSZJT-UHFFFAOYSA-N
XLogP5.63
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.46
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-bromo-2-[[2-[3-(2,4,6-trimethylphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetyl]amino]benzoate with MolForge

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Related Compounds

N-phenyl-2-[3-(2,4,6-trimethylphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetamide
CID 66546774
N-(2-nitrophenyl)-2-[3-(2,4,6-trimethylphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetamide
CID 66546952
methyl 2-[[2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanylacetyl]amino]benzoate
CID 3214198
N-(2-chloro-3-pyridinyl)-2-[1-(2,4,6-trimethylphenyl)imidazo[4,5-c]pyridin-2-yl]sulfanylacetamide
CID 66547635
2-[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 20908648
N-quinolin-5-yl-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 11553194
2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide
CID 2432141
N-(2,6-dibromo-4-methylphenyl)-2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylacetamide
CID 3535817
N-(2-chloro-3-pyridinyl)-2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4827405
2-[3-(4-bromophenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 79275334
methyl 2-[[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 901165
methyl 2-[[2-(4,6,8-trimethylquinolin-2-yl)sulfanylacetyl]amino]benzoate
CID 46302735

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-2-[[2-[3-(2,4,6-trimethylphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetyl]amino]benzoate?
The IUPAC name of methyl 3-bromo-2-[[2-[3-(2,4,6-trimethylphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetyl]amino]benzoate (CID 71596736) is methyl 3-bromo-2-[[2-[3-(2,4,6-trimethylphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for methyl 3-bromo-2-[[2-[3-(2,4,6-trimethylphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for methyl 3-bromo-2-[[2-[3-(2,4,6-trimethylphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetyl]amino]benzoate is COC(=O)c1cccc(Br)c1NC(=O)CSc1nc2cccnc2n1-c1c(C)cc(C)cc1C.
What is the InChIKey of methyl 3-bromo-2-[[2-[3-(2,4,6-trimethylphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetyl]amino]benzoate?
The InChIKey is UGJQPMYBJFSZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrN4O3S/c1-14-11-15(2)22(16(3)12-14)30-23-19(9-6-10-27-23)28-25(30)34-13-20(31)29-21-17(24(32)33-4)7-5-8-18(21)26/h5-12H,13H2,1-4H3,(H,29,31).
What are the key properties of methyl 3-bromo-2-[[2-[3-(2,4,6-trimethylphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetyl]amino]benzoate?
methyl 3-bromo-2-[[2-[3-(2,4,6-trimethylphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetyl]amino]benzoate has a molecular weight of 539.46 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-2-[[2-[3-(2,4,6-trimethylphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 71596736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).