1-[(4aS,7aR)-4-(5-methylpyrazine-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]ethanone

C14H18N4O4S — CID 133131858

IUPAC1-[(4aS,7aR)-4-(5-methylpyrazine-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cnc(C)cn2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C14H18N4O4S/c1-9-5-16-11(6-15-9)14(20)18-4-3-17(10(2)19)12-7-23(21,22)8-13(12)18/h5-6,12-13H,3-4,7-8H2,1-2H3/t12-,13+/m0/s1
InChIKeyMGJZBEKRQCUDGI-QWHCGFSZSA-N
MW338.39 g/mol
LogP-0.75
Rot. Bonds1

About 1-[(4aS,7aR)-4-(5-methylpyrazine-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]ethanone

1-[(4aS,7aR)-4-(5-methylpyrazine-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]ethanone (PubChem CID 133131858) has the molecular formula C14H18N4O4S and a molecular weight of 338.39 g/mol. Its IUPAC name is 1-[(4aS,7aR)-4-(5-methylpyrazine-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(4aS,7aR)-4-(5-methylpyrazine-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]ethanone
PubChem CID133131858
Molecular FormulaC14H18N4O4S
Molecular Weight338.39 g/mol
Exact Mass338.10
IUPAC Name1-[(4aS,7aR)-4-(5-methylpyrazine-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cnc(C)cn2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C14H18N4O4S/c1-9-5-16-11(6-15-9)14(20)18-4-3-17(10(2)19)12-7-23(21,22)8-13(12)18/h5-6,12-13H,3-4,7-8H2,1-2H3/t12-,13+/m0/s1
InChIKeyMGJZBEKRQCUDGI-QWHCGFSZSA-N
XLogP-0.75
TPSA100.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 5-0.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(4aS,7aR)-4-(5-methylpyrazine-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]ethanone with MolForge

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Related Compounds

(1-benzyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl)-(5-methylpyrazin-2-yl)methanone
CID 78082416
1-[(4aS,7aR)-6,6-dioxo-4-(1H-pyrazole-5-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]ethanone
CID 133117911
N,4-dimethyl-1-(5-methylpyrazine-2-carbonyl)piperazine-2-carboxamide
CID 110086409
N-[(3R,4R)-1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl]-5-methylpyrazine-2-carboxamide
CID 52872099
1-[(4aR,7aS)-4-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]ethanone
CID 70725869
[(4aR,7aS)-4-(5-methyl-1,3-oxazole-4-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-cyclopropylmethanone
CID 70762297
3-[(4aR,7aS)-1-acetyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1-ethyl-6-methylpyridin-2-one
CID 70761854
1-[(2S,3aR,8aS)-4-(5-methylpyrazine-2-carbonyl)-2-phenyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-1-yl]ethanone
CID 110138103
(3,5-dimethylpiperidin-1-yl)-(5-methylpyrazin-2-yl)methanone
CID 42910146
1-(5-methylpyrazine-2-carbonyl)azepane-2-carboxylic acid
CID 64561466
1-[(4aS,8aR)-4a-methyl-5-(5-methylpyrazine-2-carbonyl)-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone
CID 110138783
1-(5-methylpyrazine-2-carbonyl)piperidine-2-carbonitrile
CID 114031881

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,7aR)-4-(5-methylpyrazine-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]ethanone?
The IUPAC name of 1-[(4aS,7aR)-4-(5-methylpyrazine-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]ethanone (CID 133131858) is 1-[(4aS,7aR)-4-(5-methylpyrazine-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]ethanone.
What is the SMILES notation for 1-[(4aS,7aR)-4-(5-methylpyrazine-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]ethanone?
The canonical SMILES for 1-[(4aS,7aR)-4-(5-methylpyrazine-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2cnc(C)cn2)[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of 1-[(4aS,7aR)-4-(5-methylpyrazine-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]ethanone?
The InChIKey is MGJZBEKRQCUDGI-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H18N4O4S/c1-9-5-16-11(6-15-9)14(20)18-4-3-17(10(2)19)12-7-23(21,22)8-13(12)18/h5-6,12-13H,3-4,7-8H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of 1-[(4aS,7aR)-4-(5-methylpyrazine-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]ethanone?
1-[(4aS,7aR)-4-(5-methylpyrazine-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]ethanone has a molecular weight of 338.39 g/mol, XLogP of -0.75, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,7aR)-4-(5-methylpyrazine-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]ethanone is sourced from PubChem (CID 133131858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).