ethyl 4-[2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanoylamino]benzoate

C16H18N4O4S — CID 136687644

IUPACethyl 4-[2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(C)Sc2nnc(C)c(=O)[nH]2)cc1
InChIInChI=1S/C16H18N4O4S/c1-4-24-15(23)11-5-7-12(8-6-11)17-14(22)10(3)25-16-18-13(21)9(2)19-20-16/h5-8,10H,4H2,1-3H3,(H,17,22)(H,18,20,21)
InChIKeyGNJUKTYJOYOICS-UHFFFAOYSA-N
MW362.41 g/mol
LogP1.77
Rot. Bonds6

About ethyl 4-[2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanoylamino]benzoate

ethyl 4-[2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanoylamino]benzoate (PubChem CID 136687644) has the molecular formula C16H18N4O4S and a molecular weight of 362.41 g/mol. Its IUPAC name is ethyl 4-[2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanoylamino]benzoate
PubChem CID136687644
Molecular FormulaC16H18N4O4S
Molecular Weight362.41 g/mol
Exact Mass362.10
IUPAC Nameethyl 4-[2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(C)Sc2nnc(C)c(=O)[nH]2)cc1
InChIInChI=1S/C16H18N4O4S/c1-4-24-15(23)11-5-7-12(8-6-11)17-14(22)10(3)25-16-18-13(21)9(2)19-20-16/h5-8,10H,4H2,1-3H3,(H,17,22)(H,18,20,21)
InChIKeyGNJUKTYJOYOICS-UHFFFAOYSA-N
XLogP1.77
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanoylamino]benzoate with MolForge

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Related Compounds

(2R)-N-(4-ethylphenyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide
CID 135552583
2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-phenylpropanamide
CID 135417581
ethyl 4-[2-[(5-acetamido-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate
CID 2959066
ethyl 4-[[(2R)-2-[(5-acetamido-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]amino]benzoate
CID 2213823
ethyl 4-[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanoylamino]benzoate
CID 136686179
ethyl 4-[[(2R)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]amino]benzoate
CID 135829980
ethyl 4-methyl-2-[[(2S)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanoyl]amino]-1,3-thiazole-5-carboxylate
CID 135925951
ethyl 4-[2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]propanoylamino]benzoate
CID 23886555
N-(3-bromophenyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide
CID 136687558
methyl 2-[2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanoylamino]benzoate
CID 136687593
ethyl 4-[2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]propanoylamino]benzoate
CID 136687511
ethyl 4-[[4-(2-methylpropanoylamino)benzoyl]amino]benzoate
CID 5236390

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanoylamino]benzoate?
The IUPAC name of ethyl 4-[2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanoylamino]benzoate (CID 136687644) is ethyl 4-[2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanoylamino]benzoate.
What is the SMILES notation for ethyl 4-[2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanoylamino]benzoate?
The canonical SMILES for ethyl 4-[2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)C(C)Sc2nnc(C)c(=O)[nH]2)cc1.
What is the InChIKey of ethyl 4-[2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanoylamino]benzoate?
The InChIKey is GNJUKTYJOYOICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4S/c1-4-24-15(23)11-5-7-12(8-6-11)17-14(22)10(3)25-16-18-13(21)9(2)19-20-16/h5-8,10H,4H2,1-3H3,(H,17,22)(H,18,20,21).
What are the key properties of ethyl 4-[2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanoylamino]benzoate?
ethyl 4-[2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanoylamino]benzoate has a molecular weight of 362.41 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanoylamino]benzoate is sourced from PubChem (CID 136687644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).