phenacyl 4-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate

C27H21N3O5S — CID 23099981

IUPACphenacyl 4-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCc1cc(C)c(C#N)c(SC2CC(=O)N(c3ccc(C(=O)OCC(=O)c4ccccc4)cc3)C2=O)n1
InChIInChI=1S/C27H21N3O5S/c1-16-12-17(2)29-25(21(16)14-28)36-23-13-24(32)30(26(23)33)20-10-8-19(9-11-20)27(34)35-15-22(31)18-6-4-3-5-7-18/h3-12,23H,13,15H2,1-2H3
InChIKeyDMDPTAWIXOYTHN-UHFFFAOYSA-N
MW499.55 g/mol
LogP4.03
Rot. Bonds7

About phenacyl 4-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate

phenacyl 4-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 23099981) has the molecular formula C27H21N3O5S and a molecular weight of 499.55 g/mol. Its IUPAC name is phenacyl 4-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namephenacyl 4-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID23099981
Molecular FormulaC27H21N3O5S
Molecular Weight499.55 g/mol
Exact Mass499.12
IUPAC Namephenacyl 4-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCc1cc(C)c(C#N)c(SC2CC(=O)N(c3ccc(C(=O)OCC(=O)c4ccccc4)cc3)C2=O)n1
InChIInChI=1S/C27H21N3O5S/c1-16-12-17(2)29-25(21(16)14-28)36-23-13-24(32)30(26(23)33)20-10-8-19(9-11-20)27(34)35-15-22(31)18-6-4-3-5-7-18/h3-12,23H,13,15H2,1-2H3
InChIKeyDMDPTAWIXOYTHN-UHFFFAOYSA-N
XLogP4.03
TPSA117.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.55
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze phenacyl 4-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate with MolForge

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Related Compounds

[2-(4-bromophenyl)-2-oxoethyl] 4-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21170832
[2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21170182
[2-(4-fluorophenyl)-2-oxoethyl] 4-[3-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21170598
[2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-[(3-cyano-5-methyl-6-phenyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21172293
[2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21170988
[2-(4-chlorophenyl)-2-oxoethyl] 4-[3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21172600
[2-(4-fluorophenyl)-2-oxoethyl] 4-[3-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23100397
[2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21169166
[2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21172742
2-[(3R)-2,5-dioxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 1230373
phenacyl 4-(2,5-dioxo-3-phenylsulfanylpyrrolidin-1-yl)benzoate
CID 22781859
phenacyl 4-[3-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21170808

Frequently Asked Questions

What is the IUPAC name of phenacyl 4-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of phenacyl 4-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 23099981) is phenacyl 4-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for phenacyl 4-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for phenacyl 4-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate is Cc1cc(C)c(C#N)c(SC2CC(=O)N(c3ccc(C(=O)OCC(=O)c4ccccc4)cc3)C2=O)n1.
What is the InChIKey of phenacyl 4-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is DMDPTAWIXOYTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O5S/c1-16-12-17(2)29-25(21(16)14-28)36-23-13-24(32)30(26(23)33)20-10-8-19(9-11-20)27(34)35-15-22(31)18-6-4-3-5-7-18/h3-12,23H,13,15H2,1-2H3.
What are the key properties of phenacyl 4-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?
phenacyl 4-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 499.55 g/mol, XLogP of 4.03, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 4-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 23099981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).