1-[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidin-1-yl]-2-thiophen-2-ylpropan-1-one

C17H21NO2S2 — CID 122137801

IUPAC1-[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidin-1-yl]-2-thiophen-2-ylpropan-1-one
SMILESCC(C(=O)N1CCCC1CC(O)c1cccs1)c1cccs1
InChIInChI=1S/C17H21NO2S2/c1-12(15-6-3-9-21-15)17(20)18-8-2-5-13(18)11-14(19)16-7-4-10-22-16/h3-4,6-7,9-10,12-14,19H,2,5,8,11H2,1H3
InChIKeyOXSWYCIYQMNIHA-UHFFFAOYSA-N
MW335.49 g/mol
LogP4.03
Rot. Bonds5

About 1-[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidin-1-yl]-2-thiophen-2-ylpropan-1-one

1-[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidin-1-yl]-2-thiophen-2-ylpropan-1-one (PubChem CID 122137801) has the molecular formula C17H21NO2S2 and a molecular weight of 335.49 g/mol. Its IUPAC name is 1-[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidin-1-yl]-2-thiophen-2-ylpropan-1-one.

Molecular Properties

Compound Name1-[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidin-1-yl]-2-thiophen-2-ylpropan-1-one
PubChem CID122137801
Molecular FormulaC17H21NO2S2
Molecular Weight335.49 g/mol
Exact Mass335.10
IUPAC Name1-[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidin-1-yl]-2-thiophen-2-ylpropan-1-one
SMILESCC(C(=O)N1CCCC1CC(O)c1cccs1)c1cccs1
InChIInChI=1S/C17H21NO2S2/c1-12(15-6-3-9-21-15)17(20)18-8-2-5-13(18)11-14(19)16-7-4-10-22-16/h3-4,6-7,9-10,12-14,19H,2,5,8,11H2,1H3
InChIKeyOXSWYCIYQMNIHA-UHFFFAOYSA-N
XLogP4.03
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.49
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-thiophen-2-ylpropan-1-one;hydrochloride
CID 119649918
tert-butyl 2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidine-1-carboxylate
CID 115755561
(2R)-1-[(2R)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-thiophen-2-ylpropan-1-one
CID 96567260
(2R)-2-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]-N-(1-propan-2-ylpyrazol-3-yl)pyrrolidine-1-carboxamide
CID 125140445
2-(2-hydroxy-2-thiophen-2-ylethyl)-N-(1-propan-2-ylpyrazol-3-yl)pyrrolidine-1-carboxamide
CID 122139751
1-[(2S)-2-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]pyrrolidin-1-yl]-2-pyridin-4-ylethanone
CID 124615927
3-[[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidine-1-carbonyl]amino]propanoic acid
CID 122018652
(2S)-N-(1,3-dimethylpyrazol-4-yl)-2-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]pyrrolidine-1-carboxamide
CID 124621681
4-[[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidine-1-carbonyl]amino]butanoic acid
CID 122022288
(2S)-1-[3-(2-hydroxy-2-thiophen-2-ylethyl)morpholin-4-yl]-2-phenylpropan-1-one
CID 122140829
1-[2-[(2R)-2-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]pyrrolidin-1-yl]-2-oxoethyl]-4-methylpyridin-2-one
CID 124627796
2-ethyl-5-[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidine-1-carbonyl]furan-3-carboxylic acid
CID 120822175

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidin-1-yl]-2-thiophen-2-ylpropan-1-one?
The IUPAC name of 1-[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidin-1-yl]-2-thiophen-2-ylpropan-1-one (CID 122137801) is 1-[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidin-1-yl]-2-thiophen-2-ylpropan-1-one.
What is the SMILES notation for 1-[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidin-1-yl]-2-thiophen-2-ylpropan-1-one?
The canonical SMILES for 1-[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidin-1-yl]-2-thiophen-2-ylpropan-1-one is CC(C(=O)N1CCCC1CC(O)c1cccs1)c1cccs1.
What is the InChIKey of 1-[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidin-1-yl]-2-thiophen-2-ylpropan-1-one?
The InChIKey is OXSWYCIYQMNIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S2/c1-12(15-6-3-9-21-15)17(20)18-8-2-5-13(18)11-14(19)16-7-4-10-22-16/h3-4,6-7,9-10,12-14,19H,2,5,8,11H2,1H3.
What are the key properties of 1-[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidin-1-yl]-2-thiophen-2-ylpropan-1-one?
1-[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidin-1-yl]-2-thiophen-2-ylpropan-1-one has a molecular weight of 335.49 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidin-1-yl]-2-thiophen-2-ylpropan-1-one is sourced from PubChem (CID 122137801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).