[2-(2-chlorophenyl)-2-oxoethyl] 4-[3-(furan-2-ylmethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]benzoate

C24H18ClNO6S — CID 23098314

IUPAC[2-(2-chlorophenyl)-2-oxoethyl] 4-[3-(furan-2-ylmethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESO=C(OCC(=O)c1ccccc1Cl)c1ccc(N2C(=O)CC(SCc3ccco3)C2=O)cc1
InChIInChI=1S/C24H18ClNO6S/c25-19-6-2-1-5-18(19)20(27)13-32-24(30)15-7-9-16(10-8-15)26-22(28)12-21(23(26)29)33-14-17-4-3-11-31-17/h1-11,21H,12-14H2
InChIKeyOINQBCRYXACYNO-UHFFFAOYSA-N
MW483.93 g/mol
LogP4.54
Rot. Bonds8

About [2-(2-chlorophenyl)-2-oxoethyl] 4-[3-(furan-2-ylmethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]benzoate

[2-(2-chlorophenyl)-2-oxoethyl] 4-[3-(furan-2-ylmethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 23098314) has the molecular formula C24H18ClNO6S and a molecular weight of 483.93 g/mol. Its IUPAC name is [2-(2-chlorophenyl)-2-oxoethyl] 4-[3-(furan-2-ylmethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Name[2-(2-chlorophenyl)-2-oxoethyl] 4-[3-(furan-2-ylmethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID23098314
Molecular FormulaC24H18ClNO6S
Molecular Weight483.93 g/mol
Exact Mass483.05
IUPAC Name[2-(2-chlorophenyl)-2-oxoethyl] 4-[3-(furan-2-ylmethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESO=C(OCC(=O)c1ccccc1Cl)c1ccc(N2C(=O)CC(SCc3ccco3)C2=O)cc1
InChIInChI=1S/C24H18ClNO6S/c25-19-6-2-1-5-18(19)20(27)13-32-24(30)15-7-9-16(10-8-15)26-22(28)12-21(23(26)29)33-14-17-4-3-11-31-17/h1-11,21H,12-14H2
InChIKeyOINQBCRYXACYNO-UHFFFAOYSA-N
XLogP4.54
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.93
LogP ≤ 54.54
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

[2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-(furan-2-ylmethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21168836
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-(2-ethoxy-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21167772
[2-(2-chlorophenyl)-2-oxoethyl] 4-[3-(4-carbamoylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23099850
[2-(2-chlorophenyl)-2-oxoethyl] 4-[2,5-dioxo-3-(prop-2-enylamino)pyrrolidin-1-yl]benzoate
CID 22778553
[2-(2-chlorophenyl)-2-oxoethyl] 4-[3-(3,5-dimethylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23098216
2-[1-[4-[2-(3,4-dichlorophenyl)-2-oxoethoxy]carbonylphenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
CID 21170024
phenacyl 4-[3-(4-chlorophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23097853
[2-(2-chlorophenyl)-2-oxoethyl] 4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21169583
phenacyl 4-(2,5-dioxo-3-phenylsulfanylpyrrolidin-1-yl)benzoate
CID 22781859
[2-(2-chlorophenyl)-2-oxoethyl] 4-[3-[(4-methylphenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23099131
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-(3-cyclohexylsulfanyl-2,5-dioxopyrrolidin-1-yl)benzoate
CID 21167436
[2-(2-chlorophenyl)-2-oxoethyl] 4-[3-(4-benzhydrylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21171988

Frequently Asked Questions

What is the IUPAC name of [2-(2-chlorophenyl)-2-oxoethyl] 4-[3-(furan-2-ylmethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of [2-(2-chlorophenyl)-2-oxoethyl] 4-[3-(furan-2-ylmethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]benzoate (CID 23098314) is [2-(2-chlorophenyl)-2-oxoethyl] 4-[3-(furan-2-ylmethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for [2-(2-chlorophenyl)-2-oxoethyl] 4-[3-(furan-2-ylmethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for [2-(2-chlorophenyl)-2-oxoethyl] 4-[3-(furan-2-ylmethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]benzoate is O=C(OCC(=O)c1ccccc1Cl)c1ccc(N2C(=O)CC(SCc3ccco3)C2=O)cc1.
What is the InChIKey of [2-(2-chlorophenyl)-2-oxoethyl] 4-[3-(furan-2-ylmethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is OINQBCRYXACYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClNO6S/c25-19-6-2-1-5-18(19)20(27)13-32-24(30)15-7-9-16(10-8-15)26-22(28)12-21(23(26)29)33-14-17-4-3-11-31-17/h1-11,21H,12-14H2.
What are the key properties of [2-(2-chlorophenyl)-2-oxoethyl] 4-[3-(furan-2-ylmethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]benzoate?
[2-(2-chlorophenyl)-2-oxoethyl] 4-[3-(furan-2-ylmethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 483.93 g/mol, XLogP of 4.54, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chlorophenyl)-2-oxoethyl] 4-[3-(furan-2-ylmethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 23098314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).