2-(3-chloro-4-fluoroanilino)-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone

C16H16ClFN2OS — CID 26508346

IUPAC2-(3-chloro-4-fluoroanilino)-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone
SMILESO=C(CNc1ccc(F)c(Cl)c1)N1CCC[C@H]1c1cccs1
InChIInChI=1S/C16H16ClFN2OS/c17-12-9-11(5-6-13(12)18)19-10-16(21)20-7-1-3-14(20)15-4-2-8-22-15/h2,4-6,8-9,14,19H,1,3,7,10H2/t14-/m0/s1
InChIKeyOGDNOPTVEGEJKV-AWEZNQCLSA-N
MW338.84 g/mol
LogP4.32
Rot. Bonds4

About 2-(3-chloro-4-fluoroanilino)-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone

2-(3-chloro-4-fluoroanilino)-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone (PubChem CID 26508346) has the molecular formula C16H16ClFN2OS and a molecular weight of 338.84 g/mol. Its IUPAC name is 2-(3-chloro-4-fluoroanilino)-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-chloro-4-fluoroanilino)-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone
PubChem CID26508346
Molecular FormulaC16H16ClFN2OS
Molecular Weight338.84 g/mol
Exact Mass338.07
IUPAC Name2-(3-chloro-4-fluoroanilino)-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone
SMILESO=C(CNc1ccc(F)c(Cl)c1)N1CCC[C@H]1c1cccs1
InChIInChI=1S/C16H16ClFN2OS/c17-12-9-11(5-6-13(12)18)19-10-16(21)20-7-1-3-14(20)15-4-2-8-22-15/h2,4-6,8-9,14,19H,1,3,7,10H2/t14-/m0/s1
InChIKeyOGDNOPTVEGEJKV-AWEZNQCLSA-N
XLogP4.32
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-chloro-4-fluorophenyl)-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 20895936
2-(3,5-difluoro-4-methoxyanilino)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 55918213
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-(5-chloro-2,4-dimethoxyanilino)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 17423018
2,4-difluoro-N-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]benzamide
CID 51192387
ethyl (E)-3-[4-[[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]amino]phenyl]prop-2-enoate
CID 51282466
2-(2-methoxyanilino)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 78807944
2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone
CID 94058448
2-(3-chloro-4-fluoroanilino)-1-piperidin-1-ylethanone
CID 39369835
(2S)-N-(4-chlorophenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide
CID 8727842
4-amino-1-(2-thiophen-2-ylpyrrolidin-1-yl)butan-1-one
CID 60937933

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluoroanilino)-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(3-chloro-4-fluoroanilino)-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone (CID 26508346) is 2-(3-chloro-4-fluoroanilino)-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(3-chloro-4-fluoroanilino)-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(3-chloro-4-fluoroanilino)-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone is O=C(CNc1ccc(F)c(Cl)c1)N1CCC[C@H]1c1cccs1.
What is the InChIKey of 2-(3-chloro-4-fluoroanilino)-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone?
The InChIKey is OGDNOPTVEGEJKV-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H16ClFN2OS/c17-12-9-11(5-6-13(12)18)19-10-16(21)20-7-1-3-14(20)15-4-2-8-22-15/h2,4-6,8-9,14,19H,1,3,7,10H2/t14-/m0/s1.
What are the key properties of 2-(3-chloro-4-fluoroanilino)-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone?
2-(3-chloro-4-fluoroanilino)-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone has a molecular weight of 338.84 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluoroanilino)-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 26508346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).