methyl 4-[3-[[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate

C20H16N4O5S — CID 22786675

IUPACmethyl 4-[3-[[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)CC(Sc3nncc(-c4ccc(C)o4)n3)C2=O)cc1
InChIInChI=1S/C20H16N4O5S/c1-11-3-8-15(29-11)14-10-21-23-20(22-14)30-16-9-17(25)24(18(16)26)13-6-4-12(5-7-13)19(27)28-2/h3-8,10,16H,9H2,1-2H3
InChIKeyKPYXLIZTSIWHKM-UHFFFAOYSA-N
MW424.44 g/mol
LogP2.65
Rot. Bonds5

About methyl 4-[3-[[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate

methyl 4-[3-[[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 22786675) has the molecular formula C20H16N4O5S and a molecular weight of 424.44 g/mol. Its IUPAC name is methyl 4-[3-[[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID22786675
Molecular FormulaC20H16N4O5S
Molecular Weight424.44 g/mol
Exact Mass424.08
IUPAC Namemethyl 4-[3-[[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)CC(Sc3nncc(-c4ccc(C)o4)n3)C2=O)cc1
InChIInChI=1S/C20H16N4O5S/c1-11-3-8-15(29-11)14-10-21-23-20(22-14)30-16-9-17(25)24(18(16)26)13-6-4-12(5-7-13)19(27)28-2/h3-8,10,16H,9H2,1-2H3
InChIKeyKPYXLIZTSIWHKM-UHFFFAOYSA-N
XLogP2.65
TPSA115.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze methyl 4-[3-[[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2-methoxyphenyl)-2-oxoethyl] 4-[3-[[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 22786782
4-[3-[[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 22786711
methyl 4-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)benzoate
CID 23775014
methyl 4-[(3S)-3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 98087330
3-[[5-(1,3-benzodioxol-5-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 22786726
methyl 4-[2,5-dioxo-3-(4-pyrrol-1-ylphenyl)sulfanylpyrrolidin-1-yl]benzoate
CID 19631517
methyl 4-[3-[4-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23099079
2-[(3R)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate
CID 6958772
[2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-[[5-(1,3-benzodioxol-5-yl)-1,2,4-triazin-3-yl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 22786770
[2-oxo-2-(4-phenylphenyl)ethyl] 4-[2,5-dioxo-3-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]sulfanyl]pyrrolidin-1-yl]benzoate
CID 22786800
[2-(2-methoxyphenyl)-2-oxoethyl] 4-[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23100606
3-[[5-(1,3-benzodioxol-5-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione
CID 22786738

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 4-[3-[[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 22786675) is methyl 4-[3-[[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[3-[[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 4-[3-[[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate is COC(=O)c1ccc(N2C(=O)CC(Sc3nncc(-c4ccc(C)o4)n3)C2=O)cc1.
What is the InChIKey of methyl 4-[3-[[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is KPYXLIZTSIWHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O5S/c1-11-3-8-15(29-11)14-10-21-23-20(22-14)30-16-9-17(25)24(18(16)26)13-6-4-12(5-7-13)19(27)28-2/h3-8,10,16H,9H2,1-2H3.
What are the key properties of methyl 4-[3-[[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?
methyl 4-[3-[[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 424.44 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 22786675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).