ethyl 2-[[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetyl]amino]benzoate

C14H14N4O5S — CID 2063087

IUPACethyl 2-[[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSc1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C14H14N4O5S/c1-2-23-13(21)8-5-3-4-6-9(8)15-10(19)7-24-12-11(20)16-14(22)18-17-12/h3-6H,2,7H2,1H3,(H,15,19)(H2,16,18,20,22)
InChIKeyRYGXEBLHWIRTER-UHFFFAOYSA-N
MW350.36 g/mol
LogP0.37
Rot. Bonds6

About ethyl 2-[[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetyl]amino]benzoate

ethyl 2-[[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 2063087) has the molecular formula C14H14N4O5S and a molecular weight of 350.36 g/mol. Its IUPAC name is ethyl 2-[[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID2063087
Molecular FormulaC14H14N4O5S
Molecular Weight350.36 g/mol
Exact Mass350.07
IUPAC Nameethyl 2-[[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSc1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C14H14N4O5S/c1-2-23-13(21)8-5-3-4-6-9(8)15-10(19)7-24-12-11(20)16-14(22)18-17-12/h3-6H,2,7H2,1H3,(H,15,19)(H2,16,18,20,22)
InChIKeyRYGXEBLHWIRTER-UHFFFAOYSA-N
XLogP0.37
TPSA134.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.36
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetyl]amino]benzoate with MolForge

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Related Compounds

ethyl 2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 135552142
ethyl 2-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 135451716
[2-(2-ethoxycarbonylanilino)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 2423105
ethyl 2-[[2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 136685129
ethyl 2-[[2-(2-ethylquinazolin-4-yl)sulfanylacetyl]amino]benzoate
CID 3192182
ethyl 2-[[2-[(7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]benzoate
CID 135731968
ethyl 2-(propanoylamino)benzoate
CID 4190428
ethyl 2-[[2-(2,6-dimethylpyrimidin-4-yl)sulfanylacetyl]amino]benzoate
CID 23611290
ethyl 2-[[2-[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylacetyl]amino]benzoate
CID 8543081
ethyl 2-[(6-hydroxy-2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]benzoate
CID 15947078
ethyl 2-[[2-[(7-oxo-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]benzoate
CID 136637111
ethyl 2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]benzoate
CID 108788630

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetyl]amino]benzoate (CID 2063087) is ethyl 2-[[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)CSc1n[nH]c(=O)[nH]c1=O.
What is the InChIKey of ethyl 2-[[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is RYGXEBLHWIRTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O5S/c1-2-23-13(21)8-5-3-4-6-9(8)15-10(19)7-24-12-11(20)16-14(22)18-17-12/h3-6H,2,7H2,1H3,(H,15,19)(H2,16,18,20,22).
What are the key properties of ethyl 2-[[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetyl]amino]benzoate?
ethyl 2-[[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 350.36 g/mol, XLogP of 0.37, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 2063087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).