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

C17H25N3O4S — CID 70718214

IUPAC3-[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1-methyl-6-propan-2-ylpyridin-2-one
SMILESCC(C)c1ccc(C(=O)N2CCN(C)[C@@H]3CS(=O)(=O)C[C@@H]32)c(=O)n1C
InChIInChI=1S/C17H25N3O4S/c1-11(2)13-6-5-12(16(21)19(13)4)17(22)20-8-7-18(3)14-9-25(23,24)10-15(14)20/h5-6,11,14-15H,7-10H2,1-4H3/t14-,15+/m1/s1
InChIKeyIFXGPWLNQDSYSZ-CABCVRRESA-N
MW367.47 g/mol
LogP0.06
Rot. Bonds2

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

3-[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1-methyl-6-propan-2-ylpyridin-2-one (PubChem CID 70718214) 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]-1-methyl-6-propan-2-ylpyridin-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-methyl-6-propan-2-ylpyridin-2-one
PubChem CID70718214
Molecular FormulaC17H25N3O4S
Molecular Weight367.47 g/mol
Exact Mass367.16
IUPAC Name3-[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1-methyl-6-propan-2-ylpyridin-2-one
SMILESCC(C)c1ccc(C(=O)N2CCN(C)[C@@H]3CS(=O)(=O)C[C@@H]32)c(=O)n1C
InChIInChI=1S/C17H25N3O4S/c1-11(2)13-6-5-12(16(21)19(13)4)17(22)20-8-7-18(3)14-9-25(23,24)10-15(14)20/h5-6,11,14-15H,7-10H2,1-4H3/t14-,15+/m1/s1
InChIKeyIFXGPWLNQDSYSZ-CABCVRRESA-N
XLogP0.06
TPSA79.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 50.06
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-methyl-6-propan-2-ylpyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-methyl-6-propan-2-ylpyridin-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-methyl-6-propan-2-ylpyridin-2-one (CID 70718214) is 3-[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1-methyl-6-propan-2-ylpyridin-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-methyl-6-propan-2-ylpyridin-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-methyl-6-propan-2-ylpyridin-2-one is CC(C)c1ccc(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]-1-methyl-6-propan-2-ylpyridin-2-one?
The InChIKey is IFXGPWLNQDSYSZ-CABCVRRESA-N. The full InChI is InChI=1S/C17H25N3O4S/c1-11(2)13-6-5-12(16(21)19(13)4)17(22)20-8-7-18(3)14-9-25(23,24)10-15(14)20/h5-6,11,14-15H,7-10H2,1-4H3/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]-1-methyl-6-propan-2-ylpyridin-2-one?
3-[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1-methyl-6-propan-2-ylpyridin-2-one has a molecular weight of 367.47 g/mol, XLogP of 0.06, 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]-1-methyl-6-propan-2-ylpyridin-2-one is sourced from PubChem (CID 70718214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).