methyl 4-[[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetyl]amino]benzoate

C16H14N4O3S — CID 3795763

IUPACmethyl 4-[[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nc3ncccc3[nH]2)cc1
InChIInChI=1S/C16H14N4O3S/c1-23-15(22)10-4-6-11(7-5-10)18-13(21)9-24-16-19-12-3-2-8-17-14(12)20-16/h2-8H,9H2,1H3,(H,18,21)(H,17,19,20)
InChIKeyWREGRZRXJLSVJV-UHFFFAOYSA-N
MW342.38 g/mol
LogP2.48
Rot. Bonds5

About methyl 4-[[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetyl]amino]benzoate

methyl 4-[[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetyl]amino]benzoate (PubChem CID 3795763) has the molecular formula C16H14N4O3S and a molecular weight of 342.38 g/mol. Its IUPAC name is methyl 4-[[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetyl]amino]benzoate
PubChem CID3795763
Molecular FormulaC16H14N4O3S
Molecular Weight342.38 g/mol
Exact Mass342.08
IUPAC Namemethyl 4-[[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nc3ncccc3[nH]2)cc1
InChIInChI=1S/C16H14N4O3S/c1-23-15(22)10-4-6-11(7-5-10)18-13(21)9-24-16-19-12-3-2-8-17-14(12)20-16/h2-8H,9H2,1H3,(H,18,21)(H,17,19,20)
InChIKeyWREGRZRXJLSVJV-UHFFFAOYSA-N
XLogP2.48
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetyl]amino]benzoate (CID 3795763) is methyl 4-[[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CSc2nc3ncccc3[nH]2)cc1.
What is the InChIKey of methyl 4-[[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetyl]amino]benzoate?
The InChIKey is WREGRZRXJLSVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3S/c1-23-15(22)10-4-6-11(7-5-10)18-13(21)9-24-16-19-12-3-2-8-17-14(12)20-16/h2-8H,9H2,1H3,(H,18,21)(H,17,19,20).
What are the key properties of methyl 4-[[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetyl]amino]benzoate?
methyl 4-[[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetyl]amino]benzoate has a molecular weight of 342.38 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetyl]amino]benzoate is sourced from PubChem (CID 3795763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).