phenacyl 4-[(3R)-2,5-dioxo-3-(piperidine-1-carbothioylsulfanyl)pyrrolidin-1-yl]benzoate

C25H24N2O5S2 — CID 99129696

IUPACphenacyl 4-[(3R)-2,5-dioxo-3-(piperidine-1-carbothioylsulfanyl)pyrrolidin-1-yl]benzoate
SMILESO=C(COC(=O)c1ccc(N2C(=O)C[C@@H](SC(=S)N3CCCCC3)C2=O)cc1)c1ccccc1
InChIInChI=1S/C25H24N2O5S2/c28-20(17-7-3-1-4-8-17)16-32-24(31)18-9-11-19(12-10-18)27-22(29)15-21(23(27)30)34-25(33)26-13-5-2-6-14-26/h1,3-4,7-12,21H,2,5-6,13-16H2/t21-/m1/s1
InChIKeyHCJGXLHHEVQPDM-OAQYLSRUSA-N
MW496.61 g/mol
LogP3.86
Rot. Bonds6

About phenacyl 4-[(3R)-2,5-dioxo-3-(piperidine-1-carbothioylsulfanyl)pyrrolidin-1-yl]benzoate

phenacyl 4-[(3R)-2,5-dioxo-3-(piperidine-1-carbothioylsulfanyl)pyrrolidin-1-yl]benzoate (PubChem CID 99129696) has the molecular formula C25H24N2O5S2 and a molecular weight of 496.61 g/mol. Its IUPAC name is phenacyl 4-[(3R)-2,5-dioxo-3-(piperidine-1-carbothioylsulfanyl)pyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namephenacyl 4-[(3R)-2,5-dioxo-3-(piperidine-1-carbothioylsulfanyl)pyrrolidin-1-yl]benzoate
PubChem CID99129696
Molecular FormulaC25H24N2O5S2
Molecular Weight496.61 g/mol
Exact Mass496.11
IUPAC Namephenacyl 4-[(3R)-2,5-dioxo-3-(piperidine-1-carbothioylsulfanyl)pyrrolidin-1-yl]benzoate
SMILESO=C(COC(=O)c1ccc(N2C(=O)C[C@@H](SC(=S)N3CCCCC3)C2=O)cc1)c1ccccc1
InChIInChI=1S/C25H24N2O5S2/c28-20(17-7-3-1-4-8-17)16-32-24(31)18-9-11-19(12-10-18)27-22(29)15-21(23(27)30)34-25(33)26-13-5-2-6-14-26/h1,3-4,7-12,21H,2,5-6,13-16H2/t21-/m1/s1
InChIKeyHCJGXLHHEVQPDM-OAQYLSRUSA-N
XLogP3.86
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

phenacyl 4-(2,5-dioxo-3-phenylsulfanylpyrrolidin-1-yl)benzoate
CID 22781859
phenacyl 4-[3-(4-chlorophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23097853
[2-(4-fluorophenyl)-2-oxoethyl] 4-(2,5-dioxo-3-phenylsulfanylpyrrolidin-1-yl)benzoate
CID 23095789
phenacyl 4-[3-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 22782364
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
[2-(4-chlorophenyl)-2-oxoethyl] 4-[3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23099544
phenacyl 4-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23099981
[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl] 4-benzylpiperazine-1-carbodithioate
CID 99129799
phenacyl 4-[3-[(4-methylcyclohexyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 22782224
[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl] piperidine-1-carbodithioate
CID 19057744
methyl 4-[(3S)-3-[(2S,6R)-2,6-dimethylmorpholine-4-carbothioyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 100823406

Frequently Asked Questions

What is the IUPAC name of phenacyl 4-[(3R)-2,5-dioxo-3-(piperidine-1-carbothioylsulfanyl)pyrrolidin-1-yl]benzoate?
The IUPAC name of phenacyl 4-[(3R)-2,5-dioxo-3-(piperidine-1-carbothioylsulfanyl)pyrrolidin-1-yl]benzoate (CID 99129696) is phenacyl 4-[(3R)-2,5-dioxo-3-(piperidine-1-carbothioylsulfanyl)pyrrolidin-1-yl]benzoate.
What is the SMILES notation for phenacyl 4-[(3R)-2,5-dioxo-3-(piperidine-1-carbothioylsulfanyl)pyrrolidin-1-yl]benzoate?
The canonical SMILES for phenacyl 4-[(3R)-2,5-dioxo-3-(piperidine-1-carbothioylsulfanyl)pyrrolidin-1-yl]benzoate is O=C(COC(=O)c1ccc(N2C(=O)C[C@@H](SC(=S)N3CCCCC3)C2=O)cc1)c1ccccc1.
What is the InChIKey of phenacyl 4-[(3R)-2,5-dioxo-3-(piperidine-1-carbothioylsulfanyl)pyrrolidin-1-yl]benzoate?
The InChIKey is HCJGXLHHEVQPDM-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H24N2O5S2/c28-20(17-7-3-1-4-8-17)16-32-24(31)18-9-11-19(12-10-18)27-22(29)15-21(23(27)30)34-25(33)26-13-5-2-6-14-26/h1,3-4,7-12,21H,2,5-6,13-16H2/t21-/m1/s1.
What are the key properties of phenacyl 4-[(3R)-2,5-dioxo-3-(piperidine-1-carbothioylsulfanyl)pyrrolidin-1-yl]benzoate?
phenacyl 4-[(3R)-2,5-dioxo-3-(piperidine-1-carbothioylsulfanyl)pyrrolidin-1-yl]benzoate has a molecular weight of 496.61 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 4-[(3R)-2,5-dioxo-3-(piperidine-1-carbothioylsulfanyl)pyrrolidin-1-yl]benzoate is sourced from PubChem (CID 99129696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).