2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(5-bromothiophen-2-yl)ethanone

C13H17BrN2OS — CID 79942862

IUPAC2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(5-bromothiophen-2-yl)ethanone
SMILESO=C(CN1CCN2CCCC2C1)c1ccc(Br)s1
InChIInChI=1S/C13H17BrN2OS/c14-13-4-3-12(18-13)11(17)9-15-6-7-16-5-1-2-10(16)8-15/h3-4,10H,1-2,5-9H2
InChIKeyREDJKADLEPNXCS-UHFFFAOYSA-N
MW329.26 g/mol
LogP2.47
Rot. Bonds3

About 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(5-bromothiophen-2-yl)ethanone

2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(5-bromothiophen-2-yl)ethanone (PubChem CID 79942862) has the molecular formula C13H17BrN2OS and a molecular weight of 329.26 g/mol. Its IUPAC name is 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(5-bromothiophen-2-yl)ethanone.

Molecular Properties

Compound Name2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(5-bromothiophen-2-yl)ethanone
PubChem CID79942862
Molecular FormulaC13H17BrN2OS
Molecular Weight329.26 g/mol
Exact Mass328.02
IUPAC Name2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(5-bromothiophen-2-yl)ethanone
SMILESO=C(CN1CCN2CCCC2C1)c1ccc(Br)s1
InChIInChI=1S/C13H17BrN2OS/c14-13-4-3-12(18-13)11(17)9-15-6-7-16-5-1-2-10(16)8-15/h3-4,10H,1-2,5-9H2
InChIKeyREDJKADLEPNXCS-UHFFFAOYSA-N
XLogP2.47
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(5-bromothiophen-2-yl)ethanone with MolForge

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Related Compounds

1-(5-bromothiophen-2-yl)-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethanone
CID 79942849
1-(5-bromothiophen-2-yl)-2-(3-methoxypiperidin-1-yl)ethanone
CID 102960675
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(2-bromophenyl)ethanone
CID 79943573
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(2-fluorophenyl)ethanone
CID 79943016
1-(5-chlorothiophen-2-yl)-2-(4-cyclopentylpiperazin-1-yl)ethanone
CID 62369289
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(3,4-difluorophenyl)ethanone
CID 79943652
2-(4-acetylpiperazin-1-yl)-1-(5-bromothiophen-2-yl)ethanone
CID 43227756
1-(5-bromothiophen-2-yl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone
CID 106836577
1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-N-methylpiperidine-4-carboxamide
CID 62036555
2-(4-cyclopropylpiperazin-1-yl)-1-(5-ethylthiophen-2-yl)ethanone
CID 61445237
2-[2-(5-bromothiophen-2-yl)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 106044065
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-(3,4-dihydroxyphenyl)ethanone
CID 79917562

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(5-bromothiophen-2-yl)ethanone?
The IUPAC name of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(5-bromothiophen-2-yl)ethanone (CID 79942862) is 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(5-bromothiophen-2-yl)ethanone.
What is the SMILES notation for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(5-bromothiophen-2-yl)ethanone?
The canonical SMILES for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(5-bromothiophen-2-yl)ethanone is O=C(CN1CCN2CCCC2C1)c1ccc(Br)s1.
What is the InChIKey of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(5-bromothiophen-2-yl)ethanone?
The InChIKey is REDJKADLEPNXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2OS/c14-13-4-3-12(18-13)11(17)9-15-6-7-16-5-1-2-10(16)8-15/h3-4,10H,1-2,5-9H2.
What are the key properties of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(5-bromothiophen-2-yl)ethanone?
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(5-bromothiophen-2-yl)ethanone has a molecular weight of 329.26 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(5-bromothiophen-2-yl)ethanone is sourced from PubChem (CID 79942862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).