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

C17H25N3O4S — CID 70773007

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

3-[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-6-ethyl-1,5-dimethylpyridin-2-one (PubChem CID 70773007) has the molecular formula C17H25N3O4S and a molecular weight of 367.47 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]-6-ethyl-1,5-dimethylpyridin-2-one.

Molecular Properties

• Compound Name: 3-[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-6-ethyl-1,5-dimethylpyridin-2-one
• PubChem CID: 70773007
• Molecular Formula: C17H25N3O4S
• Molecular Weight: 367.47 g/mol
• Exact Mass: 367.16
• IUPAC Name: 3-[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-6-ethyl-1,5-dimethylpyridin-2-one
• SMILES: CCc1c(C)cc(C(=O)N2CCN(C)[C@@H]3CS(=O)(=O)C[C@@H]32)c(=O)n1C
• InChI: InChI=1S/C17H25N3O4S/c1-5-13-11(2)8-12(16(21)19(13)4)17(22)20-7-6-18(3)14-9-25(23,24)10-15(14)20/h8,14-15H,5-7,9-10H2,1-4H3/t14-,15+/m1/s1
• InChIKey: DJWCVKLCPSXXAA-CABCVRRESA-N
• XLogP: -0.19
• TPSA: 79.69 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.47
LogP ≤ 5	-0.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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]-6-ethyl-1,5-dimethylpyridin-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]-6-ethyl-1,5-dimethylpyridin-2-one (CID 70773007) is 3-[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-6-ethyl-1,5-dimethylpyridin-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]-6-ethyl-1,5-dimethylpyridin-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]-6-ethyl-1,5-dimethylpyridin-2-one is CCc1c(C)cc(C(=O)N2CCN(C)[C@@H]3CS(=O)(=O)C[C@@H]32)c(=O)n1C.

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]-6-ethyl-1,5-dimethylpyridin-2-one?

The InChIKey is DJWCVKLCPSXXAA-CABCVRRESA-N. The full InChI is InChI=1S/C17H25N3O4S/c1-5-13-11(2)8-12(16(21)19(13)4)17(22)20-7-6-18(3)14-9-25(23,24)10-15(14)20/h8,14-15H,5-7,9-10H2,1-4H3/t14-,15+/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]-6-ethyl-1,5-dimethylpyridin-2-one?

3-[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-6-ethyl-1,5-dimethylpyridin-2-one has a molecular weight of 367.47 g/mol, XLogP of -0.19, 2 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]-6-ethyl-1,5-dimethylpyridin-2-one is sourced from PubChem (CID 70773007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).