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

C14H14N4O5S — CID 110377344

IUPACmethyl 3-[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C(C)Sc2n[nH]c(=O)[nH]c2=O)c1
InChIInChI=1S/C14H14N4O5S/c1-7(24-12-11(20)16-14(22)18-17-12)10(19)15-9-5-3-4-8(6-9)13(21)23-2/h3-7H,1-2H3,(H,15,19)(H2,16,18,20,22)
InChIKeySMVOTGFOPZAHPM-UHFFFAOYSA-N
MW350.36 g/mol
LogP0.36
Rot. Bonds5

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

methyl 3-[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanoylamino]benzoate (PubChem CID 110377344) has the molecular formula C14H14N4O5S and a molecular weight of 350.36 g/mol. Its IUPAC name is methyl 3-[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanoylamino]benzoate
PubChem CID110377344
Molecular FormulaC14H14N4O5S
Molecular Weight350.36 g/mol
Exact Mass350.07
IUPAC Namemethyl 3-[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C(C)Sc2n[nH]c(=O)[nH]c2=O)c1
InChIInChI=1S/C14H14N4O5S/c1-7(24-12-11(20)16-14(22)18-17-12)10(19)15-9-5-3-4-8(6-9)13(21)23-2/h3-7H,1-2H3,(H,15,19)(H2,16,18,20,22)
InChIKeySMVOTGFOPZAHPM-UHFFFAOYSA-N
XLogP0.36
TPSA134.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.36
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-(3-methoxyphenyl)propanamide
CID 56687343
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)propanamide
CID 3411491
methyl 3-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]benzoate
CID 92672238
methyl 3-[[(2R)-2-(6-methylpyrimidin-4-yl)sulfanylpropanoyl]amino]benzoate
CID 42345515
methyl 3-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]benzoate
CID 46305104
methyl 3-(2-bromopropanoylamino)benzoate
CID 52984160
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(3-methoxyphenyl)methylideneamino]propanamide
CID 110511008
methyl 3-[(2,2-difluoroacetyl)amino]benzoate
CID 103600805
methyl 3-[(2-methyl-3-methylsulfanylpropanoyl)amino]benzoate
CID 113233668
ethyl 3-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate
CID 136684956
methyl 3-(2-phenylpropanoylamino)benzoate
CID 104916705
methyl 3-(2-methylsulfonylpropanoylamino)benzoate
CID 113223100

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanoylamino]benzoate?
The IUPAC name of methyl 3-[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanoylamino]benzoate (CID 110377344) is methyl 3-[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanoylamino]benzoate.
What is the SMILES notation for methyl 3-[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanoylamino]benzoate?
The canonical SMILES for methyl 3-[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanoylamino]benzoate is COC(=O)c1cccc(NC(=O)C(C)Sc2n[nH]c(=O)[nH]c2=O)c1.
What is the InChIKey of methyl 3-[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanoylamino]benzoate?
The InChIKey is SMVOTGFOPZAHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O5S/c1-7(24-12-11(20)16-14(22)18-17-12)10(19)15-9-5-3-4-8(6-9)13(21)23-2/h3-7H,1-2H3,(H,15,19)(H2,16,18,20,22).
What are the key properties of methyl 3-[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanoylamino]benzoate?
methyl 3-[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanoylamino]benzoate has a molecular weight of 350.36 g/mol, XLogP of 0.36, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanoylamino]benzoate is sourced from PubChem (CID 110377344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).