ethyl 4-(2,5-dioxo-3-pyrimidin-2-ylsulfanylpyrrolidin-1-yl)benzoate

C17H15N3O4S — CID 2945411

IUPACethyl 4-(2,5-dioxo-3-pyrimidin-2-ylsulfanylpyrrolidin-1-yl)benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)CC(Sc3ncccn3)C2=O)cc1
InChIInChI=1S/C17H15N3O4S/c1-2-24-16(23)11-4-6-12(7-5-11)20-14(21)10-13(15(20)22)25-17-18-8-3-9-19-17/h3-9,13H,2,10H2,1H3
InChIKeyIGYXCTGHILDOMQ-UHFFFAOYSA-N
MW357.39 g/mol
LogP2.08
Rot. Bonds5

About ethyl 4-(2,5-dioxo-3-pyrimidin-2-ylsulfanylpyrrolidin-1-yl)benzoate

ethyl 4-(2,5-dioxo-3-pyrimidin-2-ylsulfanylpyrrolidin-1-yl)benzoate (PubChem CID 2945411) has the molecular formula C17H15N3O4S and a molecular weight of 357.39 g/mol. Its IUPAC name is ethyl 4-(2,5-dioxo-3-pyrimidin-2-ylsulfanylpyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(2,5-dioxo-3-pyrimidin-2-ylsulfanylpyrrolidin-1-yl)benzoate
PubChem CID2945411
Molecular FormulaC17H15N3O4S
Molecular Weight357.39 g/mol
Exact Mass357.08
IUPAC Nameethyl 4-(2,5-dioxo-3-pyrimidin-2-ylsulfanylpyrrolidin-1-yl)benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)CC(Sc3ncccn3)C2=O)cc1
InChIInChI=1S/C17H15N3O4S/c1-2-24-16(23)11-4-6-12(7-5-11)20-14(21)10-13(15(20)22)25-17-18-8-3-9-19-17/h3-9,13H,2,10H2,1H3
InChIKeyIGYXCTGHILDOMQ-UHFFFAOYSA-N
XLogP2.08
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-oxo-6-((pyrimidin-2-ylthio)methyl)-4H-pyran-3-yl 4-nitrobenzoate
CID 7217941
GW1100
CID 11692123
methyl 4-[({[1-(2-phenylethyl)-1H-imidazol-2-yl]thio}acetyl)amino]benzoate
CID 1318941
Ethyl 4-amino-2-{[1-(4-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]thio}-5-pyrimidinecarboxylate
CID 2950921
Methyl 2-(2-pyrimidin-2-ylthioacetylamino)benzoate
CID 936506
4-[2-(4-Methyl-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-benzoic acid methyl ester
CID 646407
ethyl 4-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]acetamido}benzoate
CID 648695
Ethyl 4-amino-2-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 649913
Ethyl 4-{[(2-pyrimidinylthio)acetyl]amino}benzoate
CID 967329
4-[2-(4-Pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-benzoic acid ethyl ester
CID 1145657
Methyl 4-[2-(4-(3-pyridyl)-1,2,4-triazol-3-ylthio)acetylamino]benzoate
CID 1163944
Ethyl 4-[[3-(4-pyrrolidin-1-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzoate
CID 137644584

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,5-dioxo-3-pyrimidin-2-ylsulfanylpyrrolidin-1-yl)benzoate?
The IUPAC name of ethyl 4-(2,5-dioxo-3-pyrimidin-2-ylsulfanylpyrrolidin-1-yl)benzoate (CID 2945411) is ethyl 4-(2,5-dioxo-3-pyrimidin-2-ylsulfanylpyrrolidin-1-yl)benzoate.
What is the SMILES notation for ethyl 4-(2,5-dioxo-3-pyrimidin-2-ylsulfanylpyrrolidin-1-yl)benzoate?
The canonical SMILES for ethyl 4-(2,5-dioxo-3-pyrimidin-2-ylsulfanylpyrrolidin-1-yl)benzoate is CCOC(=O)c1ccc(N2C(=O)CC(Sc3ncccn3)C2=O)cc1.
What is the InChIKey of ethyl 4-(2,5-dioxo-3-pyrimidin-2-ylsulfanylpyrrolidin-1-yl)benzoate?
The InChIKey is IGYXCTGHILDOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4S/c1-2-24-16(23)11-4-6-12(7-5-11)20-14(21)10-13(15(20)22)25-17-18-8-3-9-19-17/h3-9,13H,2,10H2,1H3.
What are the key properties of ethyl 4-(2,5-dioxo-3-pyrimidin-2-ylsulfanylpyrrolidin-1-yl)benzoate?
ethyl 4-(2,5-dioxo-3-pyrimidin-2-ylsulfanylpyrrolidin-1-yl)benzoate has a molecular weight of 357.39 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,5-dioxo-3-pyrimidin-2-ylsulfanylpyrrolidin-1-yl)benzoate is sourced from PubChem (CID 2945411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).