2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate

C18H14NO4S- — CID 3449476

IUPAC2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate
SMILESO=C([O-])c1ccccc1SC1CC(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C18H15NO4S/c20-16-10-15(24-14-9-5-4-8-13(14)18(22)23)17(21)19(16)11-12-6-2-1-3-7-12/h1-9,15H,10-11H2,(H,22,23)/p-1
InChIKeyFPQBGNKSJQDCDX-UHFFFAOYSA-M
MW340.38 g/mol
LogP1.47
Rot. Bonds5

About 2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate

2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate (PubChem CID 3449476) has the molecular formula C18H14NO4S- and a molecular weight of 340.38 g/mol. Its IUPAC name is 2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate.

Molecular Properties

Compound Name2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate
PubChem CID3449476
Molecular FormulaC18H14NO4S-
Molecular Weight340.38 g/mol
Exact Mass340.06
IUPAC Name2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate
SMILESO=C([O-])c1ccccc1SC1CC(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C18H15NO4S/c20-16-10-15(24-14-9-5-4-8-13(14)18(22)23)17(21)19(16)11-12-6-2-1-3-7-12/h1-9,15H,10-11H2,(H,22,23)/p-1
InChIKeyFPQBGNKSJQDCDX-UHFFFAOYSA-M
XLogP1.47
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate
CID 6923602
1-benzyl-3-phenylsulfanylpyrrolidine-2,5-dione
CID 86231924
2-[(3R)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]sulfanylbenzoate
CID 6922257
2-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate
CID 4653975
2-[(3R)-1-(2,3-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate
CID 2234321
1-benzyl-3-ethylsulfanylpyrrolidine-2,5-dione
CID 132966694
2-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate
CID 7116153
2-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
CID 693728
2-[(3R)-1-(4-iodo-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate
CID 7902601
2-[(3R)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylbenzoate
CID 6972963
2-[(3R)-1-(2-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
CID 981496
3-benzylsulfanyl-1-[(4-phenoxyphenyl)methyl]pyrrolidine-2,5-dione
CID 12043880

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate?
The IUPAC name of 2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate (CID 3449476) is 2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate.
What is the SMILES notation for 2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate?
The canonical SMILES for 2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate is O=C([O-])c1ccccc1SC1CC(=O)N(Cc2ccccc2)C1=O.
What is the InChIKey of 2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate?
The InChIKey is FPQBGNKSJQDCDX-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15NO4S/c20-16-10-15(24-14-9-5-4-8-13(14)18(22)23)17(21)19(16)11-12-6-2-1-3-7-12/h1-9,15H,10-11H2,(H,22,23)/p-1.
What are the key properties of 2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate?
2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate has a molecular weight of 340.38 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate is sourced from PubChem (CID 3449476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).