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

C16H23N3O4S — CID 70736544

IUPAC3-[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1,5,6-trimethylpyridin-2-one
SMILESCc1cc(C(=O)N2CCN(C)[C@@H]3CS(=O)(=O)C[C@@H]32)c(=O)n(C)c1C
InChIInChI=1S/C16H23N3O4S/c1-10-7-12(15(20)18(4)11(10)2)16(21)19-6-5-17(3)13-8-24(22,23)9-14(13)19/h7,13-14H,5-6,8-9H2,1-4H3/t13-,14+/m1/s1
InChIKeyJQCMALUOJASEKM-KGLIPLIRSA-N
MW353.44 g/mol
LogP-0.44
Rot. Bonds1

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

3-[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1,5,6-trimethylpyridin-2-one (PubChem CID 70736544) has the molecular formula C16H23N3O4S and a molecular weight of 353.44 g/mol. Its IUPAC name is 3-[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1,5,6-trimethylpyridin-2-one.

Molecular Properties

Compound Name3-[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1,5,6-trimethylpyridin-2-one
PubChem CID70736544
Molecular FormulaC16H23N3O4S
Molecular Weight353.44 g/mol
Exact Mass353.14
IUPAC Name3-[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1,5,6-trimethylpyridin-2-one
SMILESCc1cc(C(=O)N2CCN(C)[C@@H]3CS(=O)(=O)C[C@@H]32)c(=O)n(C)c1C
InChIInChI=1S/C16H23N3O4S/c1-10-7-12(15(20)18(4)11(10)2)16(21)19-6-5-17(3)13-8-24(22,23)9-14(13)19/h7,13-14H,5-6,8-9H2,1-4H3/t13-,14+/m1/s1
InChIKeyJQCMALUOJASEKM-KGLIPLIRSA-N
XLogP-0.44
TPSA79.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 5-0.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1,5,6-trimethylpyridin-2-one?
The IUPAC name of 3-[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1,5,6-trimethylpyridin-2-one (CID 70736544) is 3-[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1,5,6-trimethylpyridin-2-one.
What is the SMILES notation for 3-[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1,5,6-trimethylpyridin-2-one?
The canonical SMILES for 3-[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1,5,6-trimethylpyridin-2-one is Cc1cc(C(=O)N2CCN(C)[C@@H]3CS(=O)(=O)C[C@@H]32)c(=O)n(C)c1C.
What is the InChIKey of 3-[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1,5,6-trimethylpyridin-2-one?
The InChIKey is JQCMALUOJASEKM-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H23N3O4S/c1-10-7-12(15(20)18(4)11(10)2)16(21)19-6-5-17(3)13-8-24(22,23)9-14(13)19/h7,13-14H,5-6,8-9H2,1-4H3/t13-,14+/m1/s1.
What are the key properties of 3-[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1,5,6-trimethylpyridin-2-one?
3-[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1,5,6-trimethylpyridin-2-one has a molecular weight of 353.44 g/mol, XLogP of -0.44, 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-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1,5,6-trimethylpyridin-2-one is sourced from PubChem (CID 70736544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).