(7S,9aR)-7,8-dimethyl-2-(thiophen-3-ylmethyl)-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione

C14H19N3O2S — CID 56857653

IUPAC(7S,9aR)-7,8-dimethyl-2-(thiophen-3-ylmethyl)-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
SMILESC[C@H]1C(=O)N2CCN(Cc3ccsc3)C[C@@H]2C(=O)N1C
InChIInChI=1S/C14H19N3O2S/c1-10-13(18)17-5-4-16(7-11-3-6-20-9-11)8-12(17)14(19)15(10)2/h3,6,9-10,12H,4-5,7-8H2,1-2H3/t10-,12+/m0/s1
InChIKeyFYZZMENOUIBZGW-CMPLNLGQSA-N
MW293.39 g/mol
LogP0.62
Rot. Bonds2

About (7S,9aR)-7,8-dimethyl-2-(thiophen-3-ylmethyl)-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione

(7S,9aR)-7,8-dimethyl-2-(thiophen-3-ylmethyl)-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 56857653) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is (7S,9aR)-7,8-dimethyl-2-(thiophen-3-ylmethyl)-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione.

Molecular Properties

Compound Name(7S,9aR)-7,8-dimethyl-2-(thiophen-3-ylmethyl)-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID56857653
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name(7S,9aR)-7,8-dimethyl-2-(thiophen-3-ylmethyl)-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
SMILESC[C@H]1C(=O)N2CCN(Cc3ccsc3)C[C@@H]2C(=O)N1C
InChIInChI=1S/C14H19N3O2S/c1-10-13(18)17-5-4-16(7-11-3-6-20-9-11)8-12(17)14(19)15(10)2/h3,6,9-10,12H,4-5,7-8H2,1-2H3/t10-,12+/m0/s1
InChIKeyFYZZMENOUIBZGW-CMPLNLGQSA-N
XLogP0.62
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (7S,9aR)-7,8-dimethyl-2-(thiophen-3-ylmethyl)-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione with MolForge

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Related Compounds

(7S,9aR)-2-[(2,4-dimethylphenyl)methyl]-7,8-dimethyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 56855951
(7S,9aR)-7-(4-aminobutyl)-2-(thiophen-3-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56858767
(7S,9aR)-7-(cyclohexylmethyl)-2-(thiophen-3-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56857640
(7S,9aR)-2-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-7,8-dimethyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 56852323
(7S,9aR)-7-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 56853006
(3aS,7aR)-2-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 9332150
3-ethyl-1-(thiophen-3-ylmethyl)piperidin-4-one
CID 114509019
(7S,9aR)-7-benzyl-2-[(3,4-dimethylphenyl)methyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 56857340
(5S)-5-propyl-3-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]imidazolidine-2,4-dione
CID 30956220
3-bromo-1-(thiophen-3-ylmethyl)pyrrolidine
CID 80675822
1-(thiophen-3-ylmethyl)pyrrolidin-3-ol
CID 62916311
(7S,9aR)-8-methyl-7-(2-methylpropyl)-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 56858878

Frequently Asked Questions

What is the IUPAC name of (7S,9aR)-7,8-dimethyl-2-(thiophen-3-ylmethyl)-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione?
The IUPAC name of (7S,9aR)-7,8-dimethyl-2-(thiophen-3-ylmethyl)-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione (CID 56857653) is (7S,9aR)-7,8-dimethyl-2-(thiophen-3-ylmethyl)-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione.
What is the SMILES notation for (7S,9aR)-7,8-dimethyl-2-(thiophen-3-ylmethyl)-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione?
The canonical SMILES for (7S,9aR)-7,8-dimethyl-2-(thiophen-3-ylmethyl)-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione is C[C@H]1C(=O)N2CCN(Cc3ccsc3)C[C@@H]2C(=O)N1C.
What is the InChIKey of (7S,9aR)-7,8-dimethyl-2-(thiophen-3-ylmethyl)-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is FYZZMENOUIBZGW-CMPLNLGQSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-10-13(18)17-5-4-16(7-11-3-6-20-9-11)8-12(17)14(19)15(10)2/h3,6,9-10,12H,4-5,7-8H2,1-2H3/t10-,12+/m0/s1.
What are the key properties of (7S,9aR)-7,8-dimethyl-2-(thiophen-3-ylmethyl)-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione?
(7S,9aR)-7,8-dimethyl-2-(thiophen-3-ylmethyl)-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 293.39 g/mol, XLogP of 0.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9aR)-7,8-dimethyl-2-(thiophen-3-ylmethyl)-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 56857653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).