3-[(4aR,7aS)-1-acetyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1-methylpyridin-2-one

C15H19N3O5S — CID 70766797

IUPAC3-[(4aR,7aS)-1-acetyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1-methylpyridin-2-one
SMILESCC(=O)N1CCN(C(=O)c2cccn(C)c2=O)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C15H19N3O5S/c1-10(19)17-6-7-18(13-9-24(22,23)8-12(13)17)15(21)11-4-3-5-16(2)14(11)20/h3-5,12-13H,6-9H2,1-2H3/t12-,13+/m1/s1
InChIKeyRJVXWGFOTIEXEC-OLZOCXBDSA-N
MW353.40 g/mol
LogP-1.14
Rot. Bonds1

About 3-[(4aR,7aS)-1-acetyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1-methylpyridin-2-one

3-[(4aR,7aS)-1-acetyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1-methylpyridin-2-one (PubChem CID 70766797) has the molecular formula C15H19N3O5S and a molecular weight of 353.40 g/mol. Its IUPAC name is 3-[(4aR,7aS)-1-acetyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name3-[(4aR,7aS)-1-acetyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1-methylpyridin-2-one
PubChem CID70766797
Molecular FormulaC15H19N3O5S
Molecular Weight353.40 g/mol
Exact Mass353.10
IUPAC Name3-[(4aR,7aS)-1-acetyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1-methylpyridin-2-one
SMILESCC(=O)N1CCN(C(=O)c2cccn(C)c2=O)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C15H19N3O5S/c1-10(19)17-6-7-18(13-9-24(22,23)8-12(13)17)15(21)11-4-3-5-16(2)14(11)20/h3-5,12-13H,6-9H2,1-2H3/t12-,13+/m1/s1
InChIKeyRJVXWGFOTIEXEC-OLZOCXBDSA-N
XLogP-1.14
TPSA96.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 5-1.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[(4aR,7aS)-1-acetyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1-methylpyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(4aR,7aS)-1-acetyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1-methylpyridin-2-one?
The IUPAC name of 3-[(4aR,7aS)-1-acetyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1-methylpyridin-2-one (CID 70766797) is 3-[(4aR,7aS)-1-acetyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1-methylpyridin-2-one.
What is the SMILES notation for 3-[(4aR,7aS)-1-acetyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1-methylpyridin-2-one?
The canonical SMILES for 3-[(4aR,7aS)-1-acetyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1-methylpyridin-2-one is CC(=O)N1CCN(C(=O)c2cccn(C)c2=O)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of 3-[(4aR,7aS)-1-acetyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1-methylpyridin-2-one?
The InChIKey is RJVXWGFOTIEXEC-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H19N3O5S/c1-10(19)17-6-7-18(13-9-24(22,23)8-12(13)17)15(21)11-4-3-5-16(2)14(11)20/h3-5,12-13H,6-9H2,1-2H3/t12-,13+/m1/s1.
What are the key properties of 3-[(4aR,7aS)-1-acetyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1-methylpyridin-2-one?
3-[(4aR,7aS)-1-acetyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1-methylpyridin-2-one has a molecular weight of 353.40 g/mol, XLogP of -1.14, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aR,7aS)-1-acetyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1-methylpyridin-2-one is sourced from PubChem (CID 70766797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).