1-[2-(4-hydroxyphenyl)pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one

C17H19NO2S — CID 47828879

IUPAC1-[2-(4-hydroxyphenyl)pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one
SMILESO=C(CCc1ccsc1)N1CCCC1c1ccc(O)cc1
InChIInChI=1S/C17H19NO2S/c19-15-6-4-14(5-7-15)16-2-1-10-18(16)17(20)8-3-13-9-11-21-12-13/h4-7,9,11-12,16,19H,1-3,8,10H2
InChIKeyFBEIGNJUYMGEPR-UHFFFAOYSA-N
MW301.41 g/mol
LogP3.75
Rot. Bonds4

About 1-[2-(4-hydroxyphenyl)pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one

1-[2-(4-hydroxyphenyl)pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one (PubChem CID 47828879) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is 1-[2-(4-hydroxyphenyl)pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one.

Molecular Properties

Compound Name1-[2-(4-hydroxyphenyl)pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one
PubChem CID47828879
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Name1-[2-(4-hydroxyphenyl)pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one
SMILESO=C(CCc1ccsc1)N1CCCC1c1ccc(O)cc1
InChIInChI=1S/C17H19NO2S/c19-15-6-4-14(5-7-15)16-2-1-10-18(16)17(20)8-3-13-9-11-21-12-13/h4-7,9,11-12,16,19H,1-3,8,10H2
InChIKeyFBEIGNJUYMGEPR-UHFFFAOYSA-N
XLogP3.75
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-thiophen-3-yl-1-[(2S)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]propan-1-one
CID 95978340
1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one
CID 40820976
(2R)-1-(3-thiophen-3-ylpropanoyl)piperidine-2-carboxylic acid
CID 75518225
3-(2,5-difluorophenyl)-1-[(2S)-2-(4-hydroxyphenyl)pyrrolidin-1-yl]propan-1-one
CID 94801020
3-[(2S)-1-(3-thiophen-3-ylpropanoyl)piperidin-2-yl]propanoic acid
CID 124699593
4-methyl-1-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]pentan-1-one
CID 51948019
1-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 94457866
7-amino-1-(2-thiophen-3-ylpyrrolidin-1-yl)heptan-1-one
CID 54871536
methyl 5-oxo-5-(2-thiophen-3-ylpyrrolidin-1-yl)pentanoate
CID 86792913
(2S)-N-[(4-hydroxyphenyl)methyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide
CID 94054166
1-morpholin-4-yl-4-(2-thiophen-3-ylpyrrolidin-1-yl)butane-1,4-dione
CID 47036037
(3S)-1-(3-thiophen-3-ylpropanoyl)piperidine-3-carboxylic acid
CID 119173609

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-hydroxyphenyl)pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one?
The IUPAC name of 1-[2-(4-hydroxyphenyl)pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one (CID 47828879) is 1-[2-(4-hydroxyphenyl)pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one.
What is the SMILES notation for 1-[2-(4-hydroxyphenyl)pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one?
The canonical SMILES for 1-[2-(4-hydroxyphenyl)pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one is O=C(CCc1ccsc1)N1CCCC1c1ccc(O)cc1.
What is the InChIKey of 1-[2-(4-hydroxyphenyl)pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one?
The InChIKey is FBEIGNJUYMGEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c19-15-6-4-14(5-7-15)16-2-1-10-18(16)17(20)8-3-13-9-11-21-12-13/h4-7,9,11-12,16,19H,1-3,8,10H2.
What are the key properties of 1-[2-(4-hydroxyphenyl)pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one?
1-[2-(4-hydroxyphenyl)pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one has a molecular weight of 301.41 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-hydroxyphenyl)pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one is sourced from PubChem (CID 47828879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).