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

C14H19BrN2OS — CID 79942849

IUPAC1-(5-bromothiophen-2-yl)-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethanone
SMILESCC1CN2CCCC2CN1CC(=O)c1ccc(Br)s1
InChIInChI=1S/C14H19BrN2OS/c1-10-7-16-6-2-3-11(16)8-17(10)9-12(18)13-4-5-14(15)19-13/h4-5,10-11H,2-3,6-9H2,1H3
InChIKeyOVACIWNNZDRDBD-UHFFFAOYSA-N
MW343.29 g/mol
LogP2.86
Rot. Bonds3

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

1-(5-bromothiophen-2-yl)-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethanone (PubChem CID 79942849) has the molecular formula C14H19BrN2OS and a molecular weight of 343.29 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethanone.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethanone
PubChem CID79942849
Molecular FormulaC14H19BrN2OS
Molecular Weight343.29 g/mol
Exact Mass342.04
IUPAC Name1-(5-bromothiophen-2-yl)-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethanone
SMILESCC1CN2CCCC2CN1CC(=O)c1ccc(Br)s1
InChIInChI=1S/C14H19BrN2OS/c1-10-7-16-6-2-3-11(16)8-17(10)9-12(18)13-4-5-14(15)19-13/h4-5,10-11H,2-3,6-9H2,1H3
InChIKeyOVACIWNNZDRDBD-UHFFFAOYSA-N
XLogP2.86
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.29
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(5-bromothiophen-2-yl)ethanone
CID 79942862
1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propan-2-one
CID 79943883
3,3-dimethyl-1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)butan-2-one
CID 79943168
1-(5-bromothiophen-2-yl)-2-(3-methoxypiperidin-1-yl)ethanone
CID 102960675
2-[4-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]phenyl]acetic acid
CID 105346114
1-(5-bromothiophen-2-yl)-2-(3-propoxypiperidin-1-yl)ethanone
CID 54990380
(3R,8aR)-3-methyl-2-(thiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 95792153
(3R,8aR)-3-methyl-2-[(5-methylthiophen-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 95792176
2-bromo-6-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]phenol
CID 82982960
2-fluoro-4-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzoic acid
CID 106699359
(3S,8aR)-2-[(5-bromofuran-2-yl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 95792117
1-(5-bromothiophen-2-yl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone
CID 106836577

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethanone?
The IUPAC name of 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) is 1-(5-bromothiophen-2-yl)-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethanone.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethanone?
The canonical SMILES for 1-(5-bromothiophen-2-yl)-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethanone is CC1CN2CCCC2CN1CC(=O)c1ccc(Br)s1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethanone?
The InChIKey is OVACIWNNZDRDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2OS/c1-10-7-16-6-2-3-11(16)8-17(10)9-12(18)13-4-5-14(15)19-13/h4-5,10-11H,2-3,6-9H2,1H3.
What are the key properties of 1-(5-bromothiophen-2-yl)-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethanone?
1-(5-bromothiophen-2-yl)-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethanone has a molecular weight of 343.29 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethanone is sourced from PubChem (CID 79942849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).