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

C18H18N4O3S — CID 2911922

IUPACpropan-2-yl 4-[[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetyl]amino]benzoate
SMILESCC(C)OC(=O)c1ccc(NC(=O)CSc2nc3ncccc3[nH]2)cc1
InChIInChI=1S/C18H18N4O3S/c1-11(2)25-17(24)12-5-7-13(8-6-12)20-15(23)10-26-18-21-14-4-3-9-19-16(14)22-18/h3-9,11H,10H2,1-2H3,(H,20,23)(H,19,21,22)
InChIKeyGWJHQYSDQMMZRN-UHFFFAOYSA-N
MW370.43 g/mol
LogP3.25
Rot. Bonds6

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

propan-2-yl 4-[[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetyl]amino]benzoate (PubChem CID 2911922) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is propan-2-yl 4-[[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetyl]amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetyl]amino]benzoate
PubChem CID2911922
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC Namepropan-2-yl 4-[[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetyl]amino]benzoate
SMILESCC(C)OC(=O)c1ccc(NC(=O)CSc2nc3ncccc3[nH]2)cc1
InChIInChI=1S/C18H18N4O3S/c1-11(2)25-17(24)12-5-7-13(8-6-12)20-15(23)10-26-18-21-14-4-3-9-19-16(14)22-18/h3-9,11H,10H2,1-2H3,(H,20,23)(H,19,21,22)
InChIKeyGWJHQYSDQMMZRN-UHFFFAOYSA-N
XLogP3.25
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetyl]amino]benzoate?
The IUPAC name of propan-2-yl 4-[[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetyl]amino]benzoate (CID 2911922) is propan-2-yl 4-[[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetyl]amino]benzoate.
What is the SMILES notation for propan-2-yl 4-[[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetyl]amino]benzoate?
The canonical SMILES for propan-2-yl 4-[[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetyl]amino]benzoate is CC(C)OC(=O)c1ccc(NC(=O)CSc2nc3ncccc3[nH]2)cc1.
What is the InChIKey of propan-2-yl 4-[[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetyl]amino]benzoate?
The InChIKey is GWJHQYSDQMMZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S/c1-11(2)25-17(24)12-5-7-13(8-6-12)20-15(23)10-26-18-21-14-4-3-9-19-16(14)22-18/h3-9,11H,10H2,1-2H3,(H,20,23)(H,19,21,22).
What are the key properties of propan-2-yl 4-[[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetyl]amino]benzoate?
propan-2-yl 4-[[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetyl]amino]benzoate has a molecular weight of 370.43 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetyl]amino]benzoate is sourced from PubChem (CID 2911922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).