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

C13H17N3O4S2 — CID 163180318

IUPAC2-methylsulfonyl-7-(thiophen-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESCS(=O)(=O)N1CCN2C(=O)C(Cc3cccs3)NC(=O)C2C1
InChIInChI=1S/C13H17N3O4S2/c1-22(19,20)15-4-5-16-11(8-15)12(17)14-10(13(16)18)7-9-3-2-6-21-9/h2-3,6,10-11H,4-5,7-8H2,1H3,(H,14,17)
InChIKeyYVZNGEDEFKVOGP-UHFFFAOYSA-N
MW343.43 g/mol
LogP-0.74
Rot. Bonds3

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

2-methylsulfonyl-7-(thiophen-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 163180318) has the molecular formula C13H17N3O4S2 and a molecular weight of 343.43 g/mol. Its IUPAC name is 2-methylsulfonyl-7-(thiophen-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.

Molecular Properties

Compound Name2-methylsulfonyl-7-(thiophen-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID163180318
Molecular FormulaC13H17N3O4S2
Molecular Weight343.43 g/mol
Exact Mass343.07
IUPAC Name2-methylsulfonyl-7-(thiophen-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESCS(=O)(=O)N1CCN2C(=O)C(Cc3cccs3)NC(=O)C2C1
InChIInChI=1S/C13H17N3O4S2/c1-22(19,20)15-4-5-16-11(8-15)12(17)14-10(13(16)18)7-9-3-2-6-21-9/h2-3,6,10-11H,4-5,7-8H2,1H3,(H,14,17)
InChIKeyYVZNGEDEFKVOGP-UHFFFAOYSA-N
XLogP-0.74
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 5-0.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(7R,9aR)-2-(2-hydroxyacetyl)-7-(thiophen-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 11865550
(7S,9aR)-N-cyclohexyl-6,9-dioxo-7-(thiophen-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide
CID 7156537
(7S,9aR)-2-[4-(dimethylamino)benzoyl]-7-(thiophen-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 7051957
(7R,9aR)-7-(2-methylpropyl)-2-(thiophen-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56858076
N-[1,4-dioxo-3-(thiophen-2-ylmethyl)-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-3-fluorobenzamide
CID 3771684
(7R,9aR)-7-benzyl-2-(thiophene-2-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56856006
(7S,9aR)-7-benzyl-2-naphthalen-2-ylsulfonyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56856235
(7S,9aR)-7-(hydroxymethyl)-2-(thiophene-2-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126461409
(7R,9aR)-2-(2,5-dimethylphenyl)sulfonyl-7-(hydroxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56852605
(4aR,7aR)-6-methylsulfonyl-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
CID 97377270
(1R,4S,7S,9R)-9-[(1R,4S,7S,9R)-3,6-dioxo-4-(thiophen-2-ylmethyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-(thiophen-2-ylmethyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
CID 11765103
2-[3-[(1R,11S,14S,20S)-16-methyl-2,12,15,18,21-pentaoxo-20-(thiophen-2-ylmethyl)-3,13,16,19,22-pentazapentacyclo[20.8.0.03,11.04,9.024,29]triaconta-24,26,28-trien-14-yl]propyl]guanidine
CID 70696204

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-7-(thiophen-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The IUPAC name of 2-methylsulfonyl-7-(thiophen-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (CID 163180318) is 2-methylsulfonyl-7-(thiophen-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.
What is the SMILES notation for 2-methylsulfonyl-7-(thiophen-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The canonical SMILES for 2-methylsulfonyl-7-(thiophen-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is CS(=O)(=O)N1CCN2C(=O)C(Cc3cccs3)NC(=O)C2C1.
What is the InChIKey of 2-methylsulfonyl-7-(thiophen-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is YVZNGEDEFKVOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S2/c1-22(19,20)15-4-5-16-11(8-15)12(17)14-10(13(16)18)7-9-3-2-6-21-9/h2-3,6,10-11H,4-5,7-8H2,1H3,(H,14,17).
What are the key properties of 2-methylsulfonyl-7-(thiophen-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
2-methylsulfonyl-7-(thiophen-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 343.43 g/mol, XLogP of -0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-7-(thiophen-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 163180318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).