methyl 4-[[2-[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxyacetyl]amino]benzoate

C19H18N4O6S — CID 16800615

IUPACmethyl 4-[[2-[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxyacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)COc2coc(CSc3nncn3C)cc2=O)cc1
InChIInChI=1S/C19H18N4O6S/c1-23-11-20-22-19(23)30-10-14-7-15(24)16(8-28-14)29-9-17(25)21-13-5-3-12(4-6-13)18(26)27-2/h3-8,11H,9-10H2,1-2H3,(H,21,25)
InChIKeyMGEWWWUBXHFBLJ-UHFFFAOYSA-N
MW430.44 g/mol
LogP1.86
Rot. Bonds8

About methyl 4-[[2-[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxyacetyl]amino]benzoate

methyl 4-[[2-[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxyacetyl]amino]benzoate (PubChem CID 16800615) has the molecular formula C19H18N4O6S and a molecular weight of 430.44 g/mol. Its IUPAC name is methyl 4-[[2-[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxyacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxyacetyl]amino]benzoate
PubChem CID16800615
Molecular FormulaC19H18N4O6S
Molecular Weight430.44 g/mol
Exact Mass430.09
IUPAC Namemethyl 4-[[2-[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxyacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)COc2coc(CSc3nncn3C)cc2=O)cc1
InChIInChI=1S/C19H18N4O6S/c1-23-11-20-22-19(23)30-10-14-7-15(24)16(8-28-14)29-9-17(25)21-13-5-3-12(4-6-13)18(26)27-2/h3-8,11H,9-10H2,1-2H3,(H,21,25)
InChIKeyMGEWWWUBXHFBLJ-UHFFFAOYSA-N
XLogP1.86
TPSA125.55 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 4-[[2-[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxyacetyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

N-(4-chlorophenyl)-2-[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxyacetamide
CID 16800629
2-[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxy-N-(3-nitrophenyl)acetamide
CID 16800612
5-[(4-methylphenyl)methoxy]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyran-4-one
CID 16800619
5-[(2,5-dimethylphenyl)methoxy]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyran-4-one
CID 16800618
N-(3,4-dimethoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 705246
methyl 4-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 7730915
methyl 4-[[2-[6-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]methyl]-4-oxopyran-3-yl]oxyacetyl]amino]benzoate
CID 41184704
2-[[5-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-pyridinyl]oxy]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 22584956
methyl 4-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]benzoate
CID 47087866
N-(furan-2-ylmethyl)-N-methyl-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 17397764
4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 9092437
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide
CID 2343294

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxyacetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxyacetyl]amino]benzoate (CID 16800615) is methyl 4-[[2-[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxyacetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxyacetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxyacetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)COc2coc(CSc3nncn3C)cc2=O)cc1.
What is the InChIKey of methyl 4-[[2-[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxyacetyl]amino]benzoate?
The InChIKey is MGEWWWUBXHFBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O6S/c1-23-11-20-22-19(23)30-10-14-7-15(24)16(8-28-14)29-9-17(25)21-13-5-3-12(4-6-13)18(26)27-2/h3-8,11H,9-10H2,1-2H3,(H,21,25).
What are the key properties of methyl 4-[[2-[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxyacetyl]amino]benzoate?
methyl 4-[[2-[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxyacetyl]amino]benzoate has a molecular weight of 430.44 g/mol, XLogP of 1.86, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxyacetyl]amino]benzoate is sourced from PubChem (CID 16800615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).