2-(3,5-difluoro-4-methoxyanilino)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone

C17H18F2N2O2S — CID 55918213

IUPAC2-(3,5-difluoro-4-methoxyanilino)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
SMILESCOc1c(F)cc(NCC(=O)N2CCCC2c2cccs2)cc1F
InChIInChI=1S/C17H18F2N2O2S/c1-23-17-12(18)8-11(9-13(17)19)20-10-16(22)21-6-2-4-14(21)15-5-3-7-24-15/h3,5,7-9,14,20H,2,4,6,10H2,1H3
InChIKeyHAMXDXQXBLLUCK-UHFFFAOYSA-N
MW352.41 g/mol
LogP3.81
Rot. Bonds5

About 2-(3,5-difluoro-4-methoxyanilino)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone

2-(3,5-difluoro-4-methoxyanilino)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone (PubChem CID 55918213) has the molecular formula C17H18F2N2O2S and a molecular weight of 352.41 g/mol. Its IUPAC name is 2-(3,5-difluoro-4-methoxyanilino)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(3,5-difluoro-4-methoxyanilino)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
PubChem CID55918213
Molecular FormulaC17H18F2N2O2S
Molecular Weight352.41 g/mol
Exact Mass352.11
IUPAC Name2-(3,5-difluoro-4-methoxyanilino)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
SMILESCOc1c(F)cc(NCC(=O)N2CCCC2c2cccs2)cc1F
InChIInChI=1S/C17H18F2N2O2S/c1-23-17-12(18)8-11(9-13(17)19)20-10-16(22)21-6-2-4-14(21)15-5-3-7-24-15/h3,5,7-9,14,20H,2,4,6,10H2,1H3
InChIKeyHAMXDXQXBLLUCK-UHFFFAOYSA-N
XLogP3.81
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 2-(3,5-difluoro-4-methoxyanilino)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-chloro-4-fluoroanilino)-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone
CID 26508346
2-(2-methoxyanilino)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 78807944
2-(5-chloro-2,4-dimethoxyanilino)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 17423018
ethyl (E)-3-[4-[[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]amino]phenyl]prop-2-enoate
CID 51282466
2,4-difluoro-N-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]benzamide
CID 51192387
2-(2-chloroanilino)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 51199463
5-chloro-N-methyl-2-[[2-oxo-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethyl]amino]benzamide
CID 94630105
2-[(2-methylpropan-2-yl)oxy]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 112604716
4-amino-1-(2-thiophen-2-ylpyrrolidin-1-yl)butan-1-one
CID 60937933
(2R)-N-(3-fluoro-4-methylphenyl)-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 51550933
2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone
CID 94058448
N-(3,5-dimethoxyphenyl)-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 20895956

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-difluoro-4-methoxyanilino)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone?
The IUPAC name of 2-(3,5-difluoro-4-methoxyanilino)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone (CID 55918213) is 2-(3,5-difluoro-4-methoxyanilino)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone.
What is the SMILES notation for 2-(3,5-difluoro-4-methoxyanilino)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone?
The canonical SMILES for 2-(3,5-difluoro-4-methoxyanilino)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone is COc1c(F)cc(NCC(=O)N2CCCC2c2cccs2)cc1F.
What is the InChIKey of 2-(3,5-difluoro-4-methoxyanilino)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone?
The InChIKey is HAMXDXQXBLLUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N2O2S/c1-23-17-12(18)8-11(9-13(17)19)20-10-16(22)21-6-2-4-14(21)15-5-3-7-24-15/h3,5,7-9,14,20H,2,4,6,10H2,1H3.
What are the key properties of 2-(3,5-difluoro-4-methoxyanilino)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone?
2-(3,5-difluoro-4-methoxyanilino)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone has a molecular weight of 352.41 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-difluoro-4-methoxyanilino)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone is sourced from PubChem (CID 55918213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).