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

C16H16INO2S — CID 43075476

IUPAC2-(2-iodophenoxy)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
SMILESO=C(COc1ccccc1I)N1CCCC1c1cccs1
InChIInChI=1S/C16H16INO2S/c17-12-5-1-2-7-14(12)20-11-16(19)18-9-3-6-13(18)15-8-4-10-21-15/h1-2,4-5,7-8,10,13H,3,6,9,11H2
InChIKeyYNEQGKMFSAZXCO-UHFFFAOYSA-N
MW413.28 g/mol
LogP4.10
Rot. Bonds4

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

2-(2-iodophenoxy)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone (PubChem CID 43075476) has the molecular formula C16H16INO2S and a molecular weight of 413.28 g/mol. Its IUPAC name is 2-(2-iodophenoxy)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(2-iodophenoxy)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
PubChem CID43075476
Molecular FormulaC16H16INO2S
Molecular Weight413.28 g/mol
Exact Mass412.99
IUPAC Name2-(2-iodophenoxy)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
SMILESO=C(COc1ccccc1I)N1CCCC1c1cccs1
InChIInChI=1S/C16H16INO2S/c17-12-5-1-2-7-14(12)20-11-16(19)18-9-3-6-13(18)15-8-4-10-21-15/h1-2,4-5,7-8,10,13H,3,6,9,11H2
InChIKeyYNEQGKMFSAZXCO-UHFFFAOYSA-N
XLogP4.10
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.28
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-aminophenoxy)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 61027407
2-(2-phenylphenoxy)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 84870635
[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-(2-chlorophenoxy)acetate
CID 55371401
4-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethoxy]benzonitrile
CID 17435386
2-[(2-methylpropan-2-yl)oxy]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 112604716
4-(2-bromophenoxy)-1-(2-thiophen-2-ylpyrrolidin-1-yl)butan-1-one
CID 55738710
methyl 3-bromo-4-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethoxy]benzoate
CID 46548091
4-amino-1-(2-thiophen-2-ylpyrrolidin-1-yl)butan-1-one
CID 60937933
2-(2-methoxyanilino)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 78807944
1-[3-oxo-3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propyl]pyrrolidine-2,5-dione
CID 94799365
ethyl 4-oxo-4-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butanoate
CID 95358126
ethyl 4-oxo-4-(2-thiophen-2-ylpyrrolidin-1-yl)butanoate
CID 60637327

Frequently Asked Questions

What is the IUPAC name of 2-(2-iodophenoxy)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone?
The IUPAC name of 2-(2-iodophenoxy)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone (CID 43075476) is 2-(2-iodophenoxy)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone.
What is the SMILES notation for 2-(2-iodophenoxy)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone?
The canonical SMILES for 2-(2-iodophenoxy)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone is O=C(COc1ccccc1I)N1CCCC1c1cccs1.
What is the InChIKey of 2-(2-iodophenoxy)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone?
The InChIKey is YNEQGKMFSAZXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16INO2S/c17-12-5-1-2-7-14(12)20-11-16(19)18-9-3-6-13(18)15-8-4-10-21-15/h1-2,4-5,7-8,10,13H,3,6,9,11H2.
What are the key properties of 2-(2-iodophenoxy)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone?
2-(2-iodophenoxy)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone has a molecular weight of 413.28 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-iodophenoxy)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone is sourced from PubChem (CID 43075476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).