2-(2-phenoxyethylsulfanyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone

C18H21NO2S2 — CID 86978365

IUPAC2-(2-phenoxyethylsulfanyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
SMILESO=C(CSCCOc1ccccc1)N1CCCC1c1cccs1
InChIInChI=1S/C18H21NO2S2/c20-18(14-22-13-11-21-15-6-2-1-3-7-15)19-10-4-8-16(19)17-9-5-12-23-17/h1-3,5-7,9,12,16H,4,8,10-11,13-14H2
InChIKeyIICNPDXQZBISNF-UHFFFAOYSA-N
MW347.51 g/mol
LogP4.22
Rot. Bonds7

About 2-(2-phenoxyethylsulfanyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone

2-(2-phenoxyethylsulfanyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone (PubChem CID 86978365) has the molecular formula C18H21NO2S2 and a molecular weight of 347.51 g/mol. Its IUPAC name is 2-(2-phenoxyethylsulfanyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(2-phenoxyethylsulfanyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
PubChem CID86978365
Molecular FormulaC18H21NO2S2
Molecular Weight347.51 g/mol
Exact Mass347.10
IUPAC Name2-(2-phenoxyethylsulfanyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
SMILESO=C(CSCCOc1ccccc1)N1CCCC1c1cccs1
InChIInChI=1S/C18H21NO2S2/c20-18(14-22-13-11-21-15-6-2-1-3-7-15)19-10-4-8-16(19)17-9-5-12-23-17/h1-3,5-7,9,12,16H,4,8,10-11,13-14H2
InChIKeyIICNPDXQZBISNF-UHFFFAOYSA-N
XLogP4.22
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.51
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-aminopropylsulfanyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 66219547
(2R)-2-amino-3-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]sulfanylpropanoic acid
CID 61142277
2-methyl-3-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]sulfanylpropanoic acid
CID 64914478
2-pyridin-2-ylsulfanyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 47110609
3-[3-oxo-3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propoxy]benzamide
CID 96569474
4-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethoxy]benzonitrile
CID 17435386
2-(2-phenylphenoxy)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 84870635
4-amino-1-(2-thiophen-2-ylpyrrolidin-1-yl)butan-1-one
CID 60937933
1-(3-phenoxypropyl)-2-thiophen-2-ylpyrrolidine
CID 166193735
4-(2-bromophenoxy)-1-(2-thiophen-2-ylpyrrolidin-1-yl)butan-1-one
CID 55738710
2-(2-iodophenoxy)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 43075476
2-(2-aminophenoxy)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 61027407

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenoxyethylsulfanyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone?
The IUPAC name of 2-(2-phenoxyethylsulfanyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone (CID 86978365) is 2-(2-phenoxyethylsulfanyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone.
What is the SMILES notation for 2-(2-phenoxyethylsulfanyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone?
The canonical SMILES for 2-(2-phenoxyethylsulfanyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone is O=C(CSCCOc1ccccc1)N1CCCC1c1cccs1.
What is the InChIKey of 2-(2-phenoxyethylsulfanyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone?
The InChIKey is IICNPDXQZBISNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2S2/c20-18(14-22-13-11-21-15-6-2-1-3-7-15)19-10-4-8-16(19)17-9-5-12-23-17/h1-3,5-7,9,12,16H,4,8,10-11,13-14H2.
What are the key properties of 2-(2-phenoxyethylsulfanyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone?
2-(2-phenoxyethylsulfanyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone has a molecular weight of 347.51 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenoxyethylsulfanyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone is sourced from PubChem (CID 86978365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).