methyl 2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylbenzoate

C18H15NO4S — CID 4133271

IUPACmethyl 2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylbenzoate
SMILESCOC(=O)c1ccccc1SC1CC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C18H15NO4S/c1-23-18(22)13-9-5-6-10-14(13)24-15-11-16(20)19(17(15)21)12-7-3-2-4-8-12/h2-10,15H,11H2,1H3
InChIKeyFGVRWAVMOLPJKA-UHFFFAOYSA-N
MW341.39 g/mol
LogP2.90
Rot. Bonds4

About methyl 2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylbenzoate

methyl 2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylbenzoate (PubChem CID 4133271) has the molecular formula C18H15NO4S and a molecular weight of 341.39 g/mol. Its IUPAC name is methyl 2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylbenzoate
PubChem CID4133271
Molecular FormulaC18H15NO4S
Molecular Weight341.39 g/mol
Exact Mass341.07
IUPAC Namemethyl 2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylbenzoate
SMILESCOC(=O)c1ccccc1SC1CC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C18H15NO4S/c1-23-18(22)13-9-5-6-10-14(13)24-15-11-16(20)19(17(15)21)12-7-3-2-4-8-12/h2-10,15H,11H2,1H3
InChIKeyFGVRWAVMOLPJKA-UHFFFAOYSA-N
XLogP2.90
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylbenzoate?
The IUPAC name of methyl 2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylbenzoate (CID 4133271) is methyl 2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylbenzoate.
What is the SMILES notation for methyl 2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylbenzoate?
The canonical SMILES for methyl 2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylbenzoate is COC(=O)c1ccccc1SC1CC(=O)N(c2ccccc2)C1=O.
What is the InChIKey of methyl 2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylbenzoate?
The InChIKey is FGVRWAVMOLPJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4S/c1-23-18(22)13-9-5-6-10-14(13)24-15-11-16(20)19(17(15)21)12-7-3-2-4-8-12/h2-10,15H,11H2,1H3.
What are the key properties of methyl 2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylbenzoate?
methyl 2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylbenzoate has a molecular weight of 341.39 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylbenzoate is sourced from PubChem (CID 4133271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).