S-[[5-oxo-1-[2-(pyrrolidine-1-carbonyl)phenyl]pyrrolidin-3-yl]methyl] ethanethioate

C18H22N2O3S — CID 168668419

IUPACS-[[5-oxo-1-[2-(pyrrolidine-1-carbonyl)phenyl]pyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(c2ccccc2C(=O)N2CCCC2)C1
InChIInChI=1S/C18H22N2O3S/c1-13(21)24-12-14-10-17(22)20(11-14)16-7-3-2-6-15(16)18(23)19-8-4-5-9-19/h2-3,6-7,14H,4-5,8-12H2,1H3
InChIKeyKGISOSDHUBDTAF-UHFFFAOYSA-N
MW346.45 g/mol
LogP2.56
Rot. Bonds4

About S-[[5-oxo-1-[2-(pyrrolidine-1-carbonyl)phenyl]pyrrolidin-3-yl]methyl] ethanethioate

S-[[5-oxo-1-[2-(pyrrolidine-1-carbonyl)phenyl]pyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168668419) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is S-[[5-oxo-1-[2-(pyrrolidine-1-carbonyl)phenyl]pyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[5-oxo-1-[2-(pyrrolidine-1-carbonyl)phenyl]pyrrolidin-3-yl]methyl] ethanethioate
PubChem CID168668419
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC NameS-[[5-oxo-1-[2-(pyrrolidine-1-carbonyl)phenyl]pyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(c2ccccc2C(=O)N2CCCC2)C1
InChIInChI=1S/C18H22N2O3S/c1-13(21)24-12-14-10-17(22)20(11-14)16-7-3-2-6-15(16)18(23)19-8-4-5-9-19/h2-3,6-7,14H,4-5,8-12H2,1H3
InChIKeyKGISOSDHUBDTAF-UHFFFAOYSA-N
XLogP2.56
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[[1-(3-acetyl-2-hydroxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666405
2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]benzene-1,3-dicarboxylic acid
CID 168667919
2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-iodobenzoic acid
CID 168668381
S-[[1-(2-fluoro-3-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667362
S-[[1-(8-chloronaphthalen-1-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668617
S-[[1-[2-(2-methoxyethoxy)phenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666774
S-[[1-(2-fluoro-3-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668884
S-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667124
S-[[5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]methyl] ethanethioate
CID 168668762
S-[[5-oxo-1-(4-sulfanylphenyl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168668268
S-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668249
S-[[1-(2,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668360

Frequently Asked Questions

What is the IUPAC name of S-[[5-oxo-1-[2-(pyrrolidine-1-carbonyl)phenyl]pyrrolidin-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[5-oxo-1-[2-(pyrrolidine-1-carbonyl)phenyl]pyrrolidin-3-yl]methyl] ethanethioate (CID 168668419) is S-[[5-oxo-1-[2-(pyrrolidine-1-carbonyl)phenyl]pyrrolidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[5-oxo-1-[2-(pyrrolidine-1-carbonyl)phenyl]pyrrolidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[5-oxo-1-[2-(pyrrolidine-1-carbonyl)phenyl]pyrrolidin-3-yl]methyl] ethanethioate is CC(=O)SCC1CC(=O)N(c2ccccc2C(=O)N2CCCC2)C1.
What is the InChIKey of S-[[5-oxo-1-[2-(pyrrolidine-1-carbonyl)phenyl]pyrrolidin-3-yl]methyl] ethanethioate?
The InChIKey is KGISOSDHUBDTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-13(21)24-12-14-10-17(22)20(11-14)16-7-3-2-6-15(16)18(23)19-8-4-5-9-19/h2-3,6-7,14H,4-5,8-12H2,1H3.
What are the key properties of S-[[5-oxo-1-[2-(pyrrolidine-1-carbonyl)phenyl]pyrrolidin-3-yl]methyl] ethanethioate?
S-[[5-oxo-1-[2-(pyrrolidine-1-carbonyl)phenyl]pyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 346.45 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[5-oxo-1-[2-(pyrrolidine-1-carbonyl)phenyl]pyrrolidin-3-yl]methyl] ethanethioate is sourced from PubChem (CID 168668419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).