phenacyl 4-(2,5-dioxo-3-phenylsulfanylpyrrolidin-1-yl)benzoate

C25H19NO5S — CID 22781859

IUPACphenacyl 4-(2,5-dioxo-3-phenylsulfanylpyrrolidin-1-yl)benzoate
SMILESO=C(COC(=O)c1ccc(N2C(=O)CC(Sc3ccccc3)C2=O)cc1)c1ccccc1
InChIInChI=1S/C25H19NO5S/c27-21(17-7-3-1-4-8-17)16-31-25(30)18-11-13-19(14-12-18)26-23(28)15-22(24(26)29)32-20-9-5-2-6-10-20/h1-14,22H,15-16H2
InChIKeySZTALDSPVXHVGV-UHFFFAOYSA-N
MW445.50 g/mol
LogP4.15
Rot. Bonds7

About phenacyl 4-(2,5-dioxo-3-phenylsulfanylpyrrolidin-1-yl)benzoate

phenacyl 4-(2,5-dioxo-3-phenylsulfanylpyrrolidin-1-yl)benzoate (PubChem CID 22781859) has the molecular formula C25H19NO5S and a molecular weight of 445.50 g/mol. Its IUPAC name is phenacyl 4-(2,5-dioxo-3-phenylsulfanylpyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Namephenacyl 4-(2,5-dioxo-3-phenylsulfanylpyrrolidin-1-yl)benzoate
PubChem CID22781859
Molecular FormulaC25H19NO5S
Molecular Weight445.50 g/mol
Exact Mass445.10
IUPAC Namephenacyl 4-(2,5-dioxo-3-phenylsulfanylpyrrolidin-1-yl)benzoate
SMILESO=C(COC(=O)c1ccc(N2C(=O)CC(Sc3ccccc3)C2=O)cc1)c1ccccc1
InChIInChI=1S/C25H19NO5S/c27-21(17-7-3-1-4-8-17)16-31-25(30)18-11-13-19(14-12-18)26-23(28)15-22(24(26)29)32-20-9-5-2-6-10-20/h1-14,22H,15-16H2
InChIKeySZTALDSPVXHVGV-UHFFFAOYSA-N
XLogP4.15
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-fluorophenyl)-2-oxoethyl] 4-(2,5-dioxo-3-phenylsulfanylpyrrolidin-1-yl)benzoate
CID 23095789
phenacyl 4-[3-(4-chlorophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23097853
[2-(4-chlorophenyl)-2-oxoethyl] 4-[3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23099544
[2-(4-bromophenyl)-2-oxoethyl] 4-[(3S)-3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 99129376
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23100487
phenacyl 4-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23099981
phenacyl 4-[(3R)-2,5-dioxo-3-(piperidine-1-carbothioylsulfanyl)pyrrolidin-1-yl]benzoate
CID 99129696
phenacyl 4-[3-[[6-(2-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21170942
2-[1-[4-[2-(3,4-dichlorophenyl)-2-oxoethoxy]carbonylphenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
CID 21170024
phenacyl 4-[2,5-dioxo-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)pyrrolidin-1-yl]benzoate
CID 21168833
[2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21170182
methyl 4-[(3S)-3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 98087330

Frequently Asked Questions

What is the IUPAC name of phenacyl 4-(2,5-dioxo-3-phenylsulfanylpyrrolidin-1-yl)benzoate?
The IUPAC name of phenacyl 4-(2,5-dioxo-3-phenylsulfanylpyrrolidin-1-yl)benzoate (CID 22781859) is phenacyl 4-(2,5-dioxo-3-phenylsulfanylpyrrolidin-1-yl)benzoate.
What is the SMILES notation for phenacyl 4-(2,5-dioxo-3-phenylsulfanylpyrrolidin-1-yl)benzoate?
The canonical SMILES for phenacyl 4-(2,5-dioxo-3-phenylsulfanylpyrrolidin-1-yl)benzoate is O=C(COC(=O)c1ccc(N2C(=O)CC(Sc3ccccc3)C2=O)cc1)c1ccccc1.
What is the InChIKey of phenacyl 4-(2,5-dioxo-3-phenylsulfanylpyrrolidin-1-yl)benzoate?
The InChIKey is SZTALDSPVXHVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19NO5S/c27-21(17-7-3-1-4-8-17)16-31-25(30)18-11-13-19(14-12-18)26-23(28)15-22(24(26)29)32-20-9-5-2-6-10-20/h1-14,22H,15-16H2.
What are the key properties of phenacyl 4-(2,5-dioxo-3-phenylsulfanylpyrrolidin-1-yl)benzoate?
phenacyl 4-(2,5-dioxo-3-phenylsulfanylpyrrolidin-1-yl)benzoate has a molecular weight of 445.50 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 4-(2,5-dioxo-3-phenylsulfanylpyrrolidin-1-yl)benzoate is sourced from PubChem (CID 22781859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).