2-(2-oxo-2-thiophen-2-ylethyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one

C13H16N2O2S — CID 82863470

IUPAC2-(2-oxo-2-thiophen-2-ylethyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
SMILESO=C(CN1CCN2C(=O)CCC2C1)c1cccs1
InChIInChI=1S/C13H16N2O2S/c16-11(12-2-1-7-18-12)9-14-5-6-15-10(8-14)3-4-13(15)17/h1-2,7,10H,3-6,8-9H2
InChIKeyIPUOYCFMHVWFKO-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.24
Rot. Bonds3

About 2-(2-oxo-2-thiophen-2-ylethyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one

2-(2-oxo-2-thiophen-2-ylethyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one (PubChem CID 82863470) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 2-(2-oxo-2-thiophen-2-ylethyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one.

Molecular Properties

Compound Name2-(2-oxo-2-thiophen-2-ylethyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
PubChem CID82863470
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name2-(2-oxo-2-thiophen-2-ylethyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
SMILESO=C(CN1CCN2C(=O)CCC2C1)c1cccs1
InChIInChI=1S/C13H16N2O2S/c16-11(12-2-1-7-18-12)9-14-5-6-15-10(8-14)3-4-13(15)17/h1-2,7,10H,3-6,8-9H2
InChIKeyIPUOYCFMHVWFKO-UHFFFAOYSA-N
XLogP1.24
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(furan-2-yl)-2-oxoethyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82863884
2-(4-hydroxy-3-methylpiperidin-1-yl)-1-thiophen-2-ylethanone
CID 114679282
2-[3-(2-fluorophenyl)-2-oxopropyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82857136
2-[2-(3,4-dimethylphenyl)-2-oxoethyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82857026
4-[2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)acetyl]benzonitrile
CID 82857144
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-thiophen-2-ylethanone
CID 43228957
2-(2-cyclopropyl-2-oxoethyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82864086
2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-1-thiophen-2-ylethanone
CID 86325588
2-[3-(hydroxymethyl)azetidin-1-yl]-1-thiophen-2-ylethanone
CID 71650113
2-(2-cyclohexyl-2-oxoethyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 104751025
2-[3-(4-fluorophenyl)-3-oxopropyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82855659
2-benzyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 10492024

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxo-2-thiophen-2-ylethyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The IUPAC name of 2-(2-oxo-2-thiophen-2-ylethyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one (CID 82863470) is 2-(2-oxo-2-thiophen-2-ylethyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one.
What is the SMILES notation for 2-(2-oxo-2-thiophen-2-ylethyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The canonical SMILES for 2-(2-oxo-2-thiophen-2-ylethyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one is O=C(CN1CCN2C(=O)CCC2C1)c1cccs1.
What is the InChIKey of 2-(2-oxo-2-thiophen-2-ylethyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The InChIKey is IPUOYCFMHVWFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c16-11(12-2-1-7-18-12)9-14-5-6-15-10(8-14)3-4-13(15)17/h1-2,7,10H,3-6,8-9H2.
What are the key properties of 2-(2-oxo-2-thiophen-2-ylethyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
2-(2-oxo-2-thiophen-2-ylethyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one has a molecular weight of 264.35 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-2-thiophen-2-ylethyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one is sourced from PubChem (CID 82863470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).