ethyl 4-[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate

C19H19N3O4S — CID 2933233

IUPACethyl 4-[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)CC(Sc3nc(C)cc(C)n3)C2=O)cc1
InChIInChI=1S/C19H19N3O4S/c1-4-26-18(25)13-5-7-14(8-6-13)22-16(23)10-15(17(22)24)27-19-20-11(2)9-12(3)21-19/h5-9,15H,4,10H2,1-3H3
InChIKeyJAHZNETYWDRHOA-UHFFFAOYSA-N
MW385.45 g/mol
LogP2.69
Rot. Bonds5

About ethyl 4-[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate

ethyl 4-[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 2933233) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is ethyl 4-[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID2933233
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC Nameethyl 4-[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)CC(Sc3nc(C)cc(C)n3)C2=O)cc1
InChIInChI=1S/C19H19N3O4S/c1-4-26-18(25)13-5-7-14(8-6-13)22-16(23)10-15(17(22)24)27-19-20-11(2)9-12(3)21-19/h5-9,15H,4,10H2,1-3H3
InChIKeyJAHZNETYWDRHOA-UHFFFAOYSA-N
XLogP2.69
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate (CID 2933233) is ethyl 4-[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)CC(Sc3nc(C)cc(C)n3)C2=O)cc1.
What is the InChIKey of ethyl 4-[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is JAHZNETYWDRHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-4-26-18(25)13-5-7-14(8-6-13)22-16(23)10-15(17(22)24)27-19-20-11(2)9-12(3)21-19/h5-9,15H,4,10H2,1-3H3.
What are the key properties of ethyl 4-[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
ethyl 4-[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 385.45 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 2933233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).