1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone

C13H19NO2S — CID 55076355

IUPAC1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
SMILESO=C(Cc1ccsc1)N1CCCC1CCCO
InChIInChI=1S/C13H19NO2S/c15-7-2-4-12-3-1-6-14(12)13(16)9-11-5-8-17-10-11/h5,8,10,12,15H,1-4,6-7,9H2
InChIKeyAGQWBHILEVPMTG-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.05
Rot. Bonds5

About 1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone

1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone (PubChem CID 55076355) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
PubChem CID55076355
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
SMILESO=C(Cc1ccsc1)N1CCCC1CCCO
InChIInChI=1S/C13H19NO2S/c15-7-2-4-12-3-1-6-14(12)13(16)9-11-5-8-17-10-11/h5,8,10,12,15H,1-4,6-7,9H2
InChIKeyAGQWBHILEVPMTG-UHFFFAOYSA-N
XLogP2.05
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(Hydroxymethyl)-2-propyl-1-pyrrolidinyl]-2-(3-thienyl)-1-ethanone
CID 71830238
1-[2-(Hydroxymethyl)-2-methyl-1-pyrrolidinyl]-2-(3-thienyl)-1-ethanone
CID 71830253
1-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]-2-thiophen-3-ylethanone
CID 91921189
1-[3-(1-Acetylpiperidin-4-YL)-4-(hydroxymethyl)pyrrolidin-1-YL]-2-(thiophen-3-YL)ethan-1-one
CID 132339130
(3,3-dimethylcyclohexyl)-[(3S,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 136582058
1-[(4S)-4-hydroxy-1-azaspiro[4.4]nonan-1-yl]-3-thiophen-3-ylpropan-1-one
CID 164635147
4-Hydroxy-1-pyrrolidin-1-yl-3-thiophen-3-ylbutan-1-one
CID 143270155
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 15378554
N-((1r,4r)-4-hydroxycyclohexyl)-2-(thiophen-3-yl)acetamide
CID 43389275
1-(2-(Hydroxymethyl)piperidin-1-yl)-2-(thiophen-3-yl)ethanone
CID 43421587
N-(2-hydroxyethyl)-N-propan-2-yl-2-thiophen-3-ylacetamide
CID 43572999
N-cyclopropyl-N-(2-hydroxyethyl)-2-thiophen-3-ylacetamide
CID 43577022

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone?
The IUPAC name of 1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone (CID 55076355) is 1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone.
What is the SMILES notation for 1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone?
The canonical SMILES for 1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone is O=C(Cc1ccsc1)N1CCCC1CCCO.
What is the InChIKey of 1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone?
The InChIKey is AGQWBHILEVPMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c15-7-2-4-12-3-1-6-14(12)13(16)9-11-5-8-17-10-11/h5,8,10,12,15H,1-4,6-7,9H2.
What are the key properties of 1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone?
1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone has a molecular weight of 253.37 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone is sourced from PubChem (CID 55076355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).