ethyl 4-[[2-(9-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetyl]amino]benzoate

C19H18N4O4S — CID 7259312

IUPACethyl 4-[[2-(9-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nc(=O)n3cccc(C)c3n2)cc1
InChIInChI=1S/C19H18N4O4S/c1-3-27-17(25)13-6-8-14(9-7-13)20-15(24)11-28-18-21-16-12(2)5-4-10-23(16)19(26)22-18/h4-10H,3,11H2,1-2H3,(H,20,24)
InChIKeyPGYGIBZHSCMWLV-UHFFFAOYSA-N
MW398.44 g/mol
LogP2.31
Rot. Bonds6

About ethyl 4-[[2-(9-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetyl]amino]benzoate

ethyl 4-[[2-(9-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetyl]amino]benzoate (PubChem CID 7259312) has the molecular formula C19H18N4O4S and a molecular weight of 398.44 g/mol. Its IUPAC name is ethyl 4-[[2-(9-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(9-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetyl]amino]benzoate
PubChem CID7259312
Molecular FormulaC19H18N4O4S
Molecular Weight398.44 g/mol
Exact Mass398.10
IUPAC Nameethyl 4-[[2-(9-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nc(=O)n3cccc(C)c3n2)cc1
InChIInChI=1S/C19H18N4O4S/c1-3-27-17(25)13-6-8-14(9-7-13)20-15(24)11-28-18-21-16-12(2)5-4-10-23(16)19(26)22-18/h4-10H,3,11H2,1-2H3,(H,20,24)
InChIKeyPGYGIBZHSCMWLV-UHFFFAOYSA-N
XLogP2.31
TPSA102.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[[2-(9-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetyl]amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(9-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(9-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetyl]amino]benzoate (CID 7259312) is ethyl 4-[[2-(9-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(9-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(9-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2nc(=O)n3cccc(C)c3n2)cc1.
What is the InChIKey of ethyl 4-[[2-(9-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetyl]amino]benzoate?
The InChIKey is PGYGIBZHSCMWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4S/c1-3-27-17(25)13-6-8-14(9-7-13)20-15(24)11-28-18-21-16-12(2)5-4-10-23(16)19(26)22-18/h4-10H,3,11H2,1-2H3,(H,20,24).
What are the key properties of ethyl 4-[[2-(9-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetyl]amino]benzoate?
ethyl 4-[[2-(9-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetyl]amino]benzoate has a molecular weight of 398.44 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(9-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 7259312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).