2-chloro-2-phenyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone

C16H16ClNOS — CID 60953082

IUPAC2-chloro-2-phenyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
SMILESO=C(C(Cl)c1ccccc1)N1CCCC1c1cccs1
InChIInChI=1S/C16H16ClNOS/c17-15(12-6-2-1-3-7-12)16(19)18-10-4-8-13(18)14-9-5-11-20-14/h1-3,5-7,9,11,13,15H,4,8,10H2
InChIKeyJMCLRMUJBDZJAJ-UHFFFAOYSA-N
MW305.83 g/mol
LogP4.39
Rot. Bonds3

About 2-chloro-2-phenyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone

2-chloro-2-phenyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone (PubChem CID 60953082) has the molecular formula C16H16ClNOS and a molecular weight of 305.83 g/mol. Its IUPAC name is 2-chloro-2-phenyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name2-chloro-2-phenyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
PubChem CID60953082
Molecular FormulaC16H16ClNOS
Molecular Weight305.83 g/mol
Exact Mass305.06
IUPAC Name2-chloro-2-phenyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
SMILESO=C(C(Cl)c1ccccc1)N1CCCC1c1cccs1
InChIInChI=1S/C16H16ClNOS/c17-15(12-6-2-1-3-7-12)16(19)18-10-4-8-13(18)14-9-5-11-20-14/h1-3,5-7,9,11,13,15H,4,8,10H2
InChIKeyJMCLRMUJBDZJAJ-UHFFFAOYSA-N
XLogP4.39
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.83
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-chloro-2-phenylethanone
CID 43628136
(E)-4-oxo-4-(2-thiophen-2-ylpyrrolidin-1-yl)but-2-enoic acid
CID 54874829
2-amino-3-methoxy-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one;hydrochloride
CID 120984461
3-(2-thiophen-2-ylpyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid
CID 103550294
3-[(2-thiophen-2-ylpyrrolidine-1-carbonyl)amino]propanoic acid
CID 122019481
3-chloro-2,2-dimethyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one
CID 63679619
ethyl (2R)-2-thiophen-2-ylpyrrolidine-1-carboxylate
CID 95358480
(5-chlorofuran-2-yl)-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methanone
CID 30545695
(2R)-N-benzyl-2-thiophen-2-ylazepane-1-carboxamide
CID 92503180
1-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid
CID 63031694
2-(3,5-dimethylpyrazol-1-yl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one
CID 47993168
N-[(2R)-4-amino-1,4-dioxo-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butan-2-yl]-2-chlorobenzamide
CID 124882391

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-phenyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone?
The IUPAC name of 2-chloro-2-phenyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone (CID 60953082) is 2-chloro-2-phenyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone.
What is the SMILES notation for 2-chloro-2-phenyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone?
The canonical SMILES for 2-chloro-2-phenyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone is O=C(C(Cl)c1ccccc1)N1CCCC1c1cccs1.
What is the InChIKey of 2-chloro-2-phenyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone?
The InChIKey is JMCLRMUJBDZJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNOS/c17-15(12-6-2-1-3-7-12)16(19)18-10-4-8-13(18)14-9-5-11-20-14/h1-3,5-7,9,11,13,15H,4,8,10H2.
What are the key properties of 2-chloro-2-phenyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone?
2-chloro-2-phenyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone has a molecular weight of 305.83 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-phenyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone is sourced from PubChem (CID 60953082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).