2-(thiophen-2-ylmethyl)-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione

C12H15N3O2S — CID 80732730

IUPAC2-(thiophen-2-ylmethyl)-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione
SMILESO=C1C(=O)N2CCNCC2CN1Cc1cccs1
InChIInChI=1S/C12H15N3O2S/c16-11-12(17)15-4-3-13-6-9(15)7-14(11)8-10-2-1-5-18-10/h1-2,5,9,13H,3-4,6-8H2
InChIKeyCURDGHYMTHSQOI-UHFFFAOYSA-N
MW265.34 g/mol
LogP-0.11
Rot. Bonds2

About 2-(thiophen-2-ylmethyl)-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione

2-(thiophen-2-ylmethyl)-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione (PubChem CID 80732730) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is 2-(thiophen-2-ylmethyl)-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione.

Molecular Properties

Compound Name2-(thiophen-2-ylmethyl)-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione
PubChem CID80732730
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name2-(thiophen-2-ylmethyl)-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione
SMILESO=C1C(=O)N2CCNCC2CN1Cc1cccs1
InChIInChI=1S/C12H15N3O2S/c16-11-12(17)15-4-3-13-6-9(15)7-14(11)8-10-2-1-5-18-10/h1-2,5,9,13H,3-4,6-8H2
InChIKeyCURDGHYMTHSQOI-UHFFFAOYSA-N
XLogP-0.11
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-(pyridin-4-ylmethyl)-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione
CID 80731828
2-(2-hydroxyethyl)-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione
CID 80732924
2-[(6-methoxy-2-pyridinyl)methyl]-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione
CID 80725664
2-[(2,5-dimethylpyrazol-3-yl)methyl]-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione
CID 80732448
2-phenyl-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione
CID 117002061
2-(3-hydroxybutyl)-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione
CID 113399077
2-benzyl-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 54775508
2-[(3-bromothiophen-2-yl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 79091544
2-(3,4-dioxo-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl)-N-(3-methylbutan-2-yl)acetamide
CID 80725647
2-(thiophen-3-ylmethyl)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 79091225
1-(thiophen-2-ylmethyl)piperazine
CID 566208
2-(3-methoxypropyl)-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione
CID 80732453

Frequently Asked Questions

What is the IUPAC name of 2-(thiophen-2-ylmethyl)-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione?
The IUPAC name of 2-(thiophen-2-ylmethyl)-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione (CID 80732730) is 2-(thiophen-2-ylmethyl)-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione.
What is the SMILES notation for 2-(thiophen-2-ylmethyl)-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione?
The canonical SMILES for 2-(thiophen-2-ylmethyl)-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione is O=C1C(=O)N2CCNCC2CN1Cc1cccs1.
What is the InChIKey of 2-(thiophen-2-ylmethyl)-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione?
The InChIKey is CURDGHYMTHSQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c16-11-12(17)15-4-3-13-6-9(15)7-14(11)8-10-2-1-5-18-10/h1-2,5,9,13H,3-4,6-8H2.
What are the key properties of 2-(thiophen-2-ylmethyl)-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione?
2-(thiophen-2-ylmethyl)-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione has a molecular weight of 265.34 g/mol, XLogP of -0.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thiophen-2-ylmethyl)-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione is sourced from PubChem (CID 80732730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).