1-[(2S)-2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one

C18H22N2OS — CID 124996955

IUPAC1-[(2S)-2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one
SMILESO=C(CCc1cccs1)N1CCC[C@@H]1CCc1ccncc1
InChIInChI=1S/C18H22N2OS/c21-18(8-7-17-4-2-14-22-17)20-13-1-3-16(20)6-5-15-9-11-19-12-10-15/h2,4,9-12,14,16H,1,3,5-8,13H2/t16-/m1/s1
InChIKeyQWUZWGBBQIFJBF-MRXNPFEDSA-N
MW314.45 g/mol
LogP3.70
Rot. Bonds6

About 1-[(2S)-2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one

1-[(2S)-2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one (PubChem CID 124996955) has the molecular formula C18H22N2OS and a molecular weight of 314.45 g/mol. Its IUPAC name is 1-[(2S)-2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one
PubChem CID124996955
Molecular FormulaC18H22N2OS
Molecular Weight314.45 g/mol
Exact Mass314.15
IUPAC Name1-[(2S)-2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one
SMILESO=C(CCc1cccs1)N1CCC[C@@H]1CCc1ccncc1
InChIInChI=1S/C18H22N2OS/c21-18(8-7-17-4-2-14-22-17)20-13-1-3-16(20)6-5-15-9-11-19-12-10-15/h2,4,9-12,14,16H,1,3,5-8,13H2/t16-/m1/s1
InChIKeyQWUZWGBBQIFJBF-MRXNPFEDSA-N
XLogP3.70
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(2S)-2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one with MolForge

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Related Compounds

3-phenoxy-1-[(2S)-2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]propan-1-one
CID 124959275
3-morpholin-4-yl-1-[(2R)-2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]propan-1-one
CID 125012369
3-(1-methylpyrazol-4-yl)-1-[2-(2-thiophen-2-ylethyl)piperidin-1-yl]propan-1-one
CID 70733559
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 74581521
2-ethoxy-1-[(2R)-2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]ethanone
CID 125006542
1-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 95605886
1-[(2S)-2-(2-thiophen-2-ylethyl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 96578134
1-[2-(2-oxopropyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 79541205
[(2S)-2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]-(1,3-thiazol-5-yl)methanone
CID 124969741
1-[(2R)-2-[2-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 125167922
2-(3-methoxyphenyl)-1-[(2S)-2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]ethanone
CID 125009146
5-[3-oxo-3-[2-(2-thiophen-2-ylethyl)piperidin-1-yl]propyl]-1,2-oxazol-3-one
CID 70743338

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one?
The IUPAC name of 1-[(2S)-2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one (CID 124996955) is 1-[(2S)-2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one.
What is the SMILES notation for 1-[(2S)-2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one?
The canonical SMILES for 1-[(2S)-2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one is O=C(CCc1cccs1)N1CCC[C@@H]1CCc1ccncc1.
What is the InChIKey of 1-[(2S)-2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one?
The InChIKey is QWUZWGBBQIFJBF-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H22N2OS/c21-18(8-7-17-4-2-14-22-17)20-13-1-3-16(20)6-5-15-9-11-19-12-10-15/h2,4,9-12,14,16H,1,3,5-8,13H2/t16-/m1/s1.
What are the key properties of 1-[(2S)-2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one?
1-[(2S)-2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one has a molecular weight of 314.45 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one is sourced from PubChem (CID 124996955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).