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

C20H19NO4S — CID 163964411

IUPACpropyl 2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylbenzoate
SMILESCCCOC(=O)c1ccccc1SC1CC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C20H19NO4S/c1-2-12-25-20(24)15-10-6-7-11-16(15)26-17-13-18(22)21(19(17)23)14-8-4-3-5-9-14/h3-11,17H,2,12-13H2,1H3
InChIKeyCXBJUBSPMBZCLS-UHFFFAOYSA-N
MW369.44 g/mol
LogP3.68
Rot. Bonds6

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

propyl 2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylbenzoate (PubChem CID 163964411) has the molecular formula C20H19NO4S and a molecular weight of 369.44 g/mol. Its IUPAC name is propyl 2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylbenzoate.

Molecular Properties

Compound Namepropyl 2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylbenzoate
PubChem CID163964411
Molecular FormulaC20H19NO4S
Molecular Weight369.44 g/mol
Exact Mass369.10
IUPAC Namepropyl 2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylbenzoate
SMILESCCCOC(=O)c1ccccc1SC1CC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C20H19NO4S/c1-2-12-25-20(24)15-10-6-7-11-16(15)26-17-13-18(22)21(19(17)23)14-8-4-3-5-9-14/h3-11,17H,2,12-13H2,1H3
InChIKeyCXBJUBSPMBZCLS-UHFFFAOYSA-N
XLogP3.68
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 53.68
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

ethyl 4-[(3R)-3-(2-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 98525366
2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanyl-N-(4-methylphenyl)benzamide
CID 5263448
2-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
CID 2906361
2-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-phenylbenzamide
CID 2951705
(4-formylphenyl) 2-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate
CID 27349963
2-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate
CID 4653975
2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetic acid
CID 711215
2-[1-[4-[2-(3,4-dichlorophenyl)-2-oxoethoxy]carbonylphenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
CID 21170024
[2-(4-butoxyanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate
CID 18893709
3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylbutanoic acid
CID 66137609
2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpropanoic acid
CID 2732736
methyl 3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanyl-2-methylpropanoate
CID 66113773

Frequently Asked Questions

What is the IUPAC name of propyl 2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylbenzoate?
The IUPAC name of propyl 2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylbenzoate (CID 163964411) is propyl 2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylbenzoate.
What is the SMILES notation for propyl 2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylbenzoate?
The canonical SMILES for propyl 2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylbenzoate is CCCOC(=O)c1ccccc1SC1CC(=O)N(c2ccccc2)C1=O.
What is the InChIKey of propyl 2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylbenzoate?
The InChIKey is CXBJUBSPMBZCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4S/c1-2-12-25-20(24)15-10-6-7-11-16(15)26-17-13-18(22)21(19(17)23)14-8-4-3-5-9-14/h3-11,17H,2,12-13H2,1H3.
What are the key properties of propyl 2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylbenzoate?
propyl 2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylbenzoate has a molecular weight of 369.44 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylbenzoate is sourced from PubChem (CID 163964411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).