methyl 3-[[2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanylacetyl]amino]benzoate

C17H16N4O3S — CID 645185

IUPACmethyl 3-[[2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CSc2nc3cccnc3n2C)c1
InChIInChI=1S/C17H16N4O3S/c1-21-15-13(7-4-8-18-15)20-17(21)25-10-14(22)19-12-6-3-5-11(9-12)16(23)24-2/h3-9H,10H2,1-2H3,(H,19,22)
InChIKeyLSBATUITNJQOCI-UHFFFAOYSA-N
MW356.41 g/mol
LogP2.49
Rot. Bonds5

About methyl 3-[[2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanylacetyl]amino]benzoate

methyl 3-[[2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanylacetyl]amino]benzoate (PubChem CID 645185) has the molecular formula C17H16N4O3S and a molecular weight of 356.41 g/mol. Its IUPAC name is methyl 3-[[2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanylacetyl]amino]benzoate
PubChem CID645185
Molecular FormulaC17H16N4O3S
Molecular Weight356.41 g/mol
Exact Mass356.09
IUPAC Namemethyl 3-[[2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CSc2nc3cccnc3n2C)c1
InChIInChI=1S/C17H16N4O3S/c1-21-15-13(7-4-8-18-15)20-17(21)25-10-14(22)19-12-6-3-5-11(9-12)16(23)24-2/h3-9H,10H2,1-2H3,(H,19,22)
InChIKeyLSBATUITNJQOCI-UHFFFAOYSA-N
XLogP2.49
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanylacetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanylacetyl]amino]benzoate (CID 645185) is methyl 3-[[2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanylacetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanylacetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanylacetyl]amino]benzoate is COC(=O)c1cccc(NC(=O)CSc2nc3cccnc3n2C)c1.
What is the InChIKey of methyl 3-[[2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanylacetyl]amino]benzoate?
The InChIKey is LSBATUITNJQOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3S/c1-21-15-13(7-4-8-18-15)20-17(21)25-10-14(22)19-12-6-3-5-11(9-12)16(23)24-2/h3-9H,10H2,1-2H3,(H,19,22).
What are the key properties of methyl 3-[[2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanylacetyl]amino]benzoate?
methyl 3-[[2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanylacetyl]amino]benzoate has a molecular weight of 356.41 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 645185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).