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

C18H18N4O3S — CID 652575

IUPACethyl 3-[[2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CSc2nc3cccnc3n2C)c1
InChIInChI=1S/C18H18N4O3S/c1-3-25-17(24)12-6-4-7-13(10-12)20-15(23)11-26-18-21-14-8-5-9-19-16(14)22(18)2/h4-10H,3,11H2,1-2H3,(H,20,23)
InChIKeyUMNINMJIBYJOLT-UHFFFAOYSA-N
MW370.43 g/mol
LogP2.88
Rot. Bonds6

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

ethyl 3-[[2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanylacetyl]amino]benzoate (PubChem CID 652575) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is ethyl 3-[[2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanylacetyl]amino]benzoate
PubChem CID652575
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC Nameethyl 3-[[2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CSc2nc3cccnc3n2C)c1
InChIInChI=1S/C18H18N4O3S/c1-3-25-17(24)12-6-4-7-13(10-12)20-15(23)11-26-18-21-14-8-5-9-19-16(14)22(18)2/h4-10H,3,11H2,1-2H3,(H,20,23)
InChIKeyUMNINMJIBYJOLT-UHFFFAOYSA-N
XLogP2.88
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanylacetyl]amino]benzoate?
The IUPAC name of ethyl 3-[[2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanylacetyl]amino]benzoate (CID 652575) is ethyl 3-[[2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanylacetyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanylacetyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanylacetyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)CSc2nc3cccnc3n2C)c1.
What is the InChIKey of ethyl 3-[[2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanylacetyl]amino]benzoate?
The InChIKey is UMNINMJIBYJOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S/c1-3-25-17(24)12-6-4-7-13(10-12)20-15(23)11-26-18-21-14-8-5-9-19-16(14)22(18)2/h4-10H,3,11H2,1-2H3,(H,20,23).
What are the key properties of ethyl 3-[[2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanylacetyl]amino]benzoate?
ethyl 3-[[2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanylacetyl]amino]benzoate has a molecular weight of 370.43 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 652575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).