[2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-(furan-2-ylmethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]benzoate

C31H23NO6S — CID 21168836

IUPAC[2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-(furan-2-ylmethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESO=C(COC(=O)c1ccc(N2C(=O)CC(SCc3ccco3)C2=O)cc1)c1ccc2c(c1)Cc1ccccc1-2
InChIInChI=1S/C31H23NO6S/c33-27(21-9-12-26-22(15-21)14-20-4-1-2-6-25(20)26)17-38-31(36)19-7-10-23(11-8-19)32-29(34)16-28(30(32)35)39-18-24-5-3-13-37-24/h1-13,15,28H,14,16-18H2
InChIKeyVSKJDCZNMHZYLV-UHFFFAOYSA-N
MW537.59 g/mol
LogP5.46
Rot. Bonds8

About [2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-(furan-2-ylmethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]benzoate

[2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-(furan-2-ylmethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 21168836) has the molecular formula C31H23NO6S and a molecular weight of 537.59 g/mol. Its IUPAC name is [2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-(furan-2-ylmethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Name[2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-(furan-2-ylmethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID21168836
Molecular FormulaC31H23NO6S
Molecular Weight537.59 g/mol
Exact Mass537.12
IUPAC Name[2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-(furan-2-ylmethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESO=C(COC(=O)c1ccc(N2C(=O)CC(SCc3ccco3)C2=O)cc1)c1ccc2c(c1)Cc1ccccc1-2
InChIInChI=1S/C31H23NO6S/c33-27(21-9-12-26-22(15-21)14-20-4-1-2-6-25(20)26)17-38-31(36)19-7-10-23(11-8-19)32-29(34)16-28(30(32)35)39-18-24-5-3-13-37-24/h1-13,15,28H,14,16-18H2
InChIKeyVSKJDCZNMHZYLV-UHFFFAOYSA-N
XLogP5.46
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.59
LogP ≤ 55.46
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-(2-chlorophenyl)-2-oxoethyl] 4-[3-(furan-2-ylmethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23098314
[2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-(3-ethoxypropylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21167976
[2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21172102
[2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-(4-benzylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21171447
[2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21172883
[2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21173086
phenacyl 4-(2,5-dioxo-3-phenylsulfanylpyrrolidin-1-yl)benzoate
CID 22781859
[2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-(2-ethoxy-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23098470
[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
3-(furan-2-ylmethylsulfanyl)-1-(1H-indol-6-yl)pyrrolidine-2,5-dione
CID 19058535
ethyl 4-[(3R)-3-(2-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 98525366

Frequently Asked Questions

What is the IUPAC name of [2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-(furan-2-ylmethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of [2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-(furan-2-ylmethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]benzoate (CID 21168836) is [2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-(furan-2-ylmethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for [2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-(furan-2-ylmethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for [2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-(furan-2-ylmethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]benzoate is O=C(COC(=O)c1ccc(N2C(=O)CC(SCc3ccco3)C2=O)cc1)c1ccc2c(c1)Cc1ccccc1-2.
What is the InChIKey of [2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-(furan-2-ylmethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is VSKJDCZNMHZYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23NO6S/c33-27(21-9-12-26-22(15-21)14-20-4-1-2-6-25(20)26)17-38-31(36)19-7-10-23(11-8-19)32-29(34)16-28(30(32)35)39-18-24-5-3-13-37-24/h1-13,15,28H,14,16-18H2.
What are the key properties of [2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-(furan-2-ylmethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]benzoate?
[2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-(furan-2-ylmethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 537.59 g/mol, XLogP of 5.46, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-(furan-2-ylmethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 21168836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).