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

C16H21N3O5S — CID 133124782

IUPAC3-[(4aR,7aS)-4-(2-methylpropanoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-1-carbonyl]-1H-pyridin-2-one
SMILESCC(C)C(=O)N1CCN(C(=O)c2ccc[nH]c2=O)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C16H21N3O5S/c1-10(2)15(21)18-6-7-19(13-9-25(23,24)8-12(13)18)16(22)11-4-3-5-17-14(11)20/h3-5,10,12-13H,6-9H2,1-2H3,(H,17,20)/t12-,13+/m0/s1
InChIKeyQLUDHACPWGEDCA-QWHCGFSZSA-N
MW367.43 g/mol
LogP-0.52
Rot. Bonds2

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

3-[(4aR,7aS)-4-(2-methylpropanoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-1-carbonyl]-1H-pyridin-2-one (PubChem CID 133124782) has the molecular formula C16H21N3O5S and a molecular weight of 367.43 g/mol. Its IUPAC name is 3-[(4aR,7aS)-4-(2-methylpropanoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-1-carbonyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[(4aR,7aS)-4-(2-methylpropanoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-1-carbonyl]-1H-pyridin-2-one
PubChem CID133124782
Molecular FormulaC16H21N3O5S
Molecular Weight367.43 g/mol
Exact Mass367.12
IUPAC Name3-[(4aR,7aS)-4-(2-methylpropanoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-1-carbonyl]-1H-pyridin-2-one
SMILESCC(C)C(=O)N1CCN(C(=O)c2ccc[nH]c2=O)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C16H21N3O5S/c1-10(2)15(21)18-6-7-19(13-9-25(23,24)8-12(13)18)16(22)11-4-3-5-17-14(11)20/h3-5,10,12-13H,6-9H2,1-2H3,(H,17,20)/t12-,13+/m0/s1
InChIKeyQLUDHACPWGEDCA-QWHCGFSZSA-N
XLogP-0.52
TPSA107.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

3-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1H-pyridin-2-one
CID 70785906
1-[(4aR,7aS)-1-(furan-3-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one
CID 133118481
1-[(4aS,7aR)-1-(3-hydroxypyridine-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one
CID 70740681
1-[(4aR,7aS)-1-(4-ethylbenzoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one
CID 133111055
1-[(4aS,7aR)-1-(3-methylthiophene-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one
CID 70758057
(4aS,7aR)-1-(2-hydroxybenzoyl)-N,N-dimethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
CID 70741667
[(4aS,7aR)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-hydroxyphenyl)methanone
CID 133116243
4-[(4aS,7aR)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-2H-isoquinolin-1-one
CID 133121834
[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1H-pyrrol-2-yl)methanone
CID 70749076
[(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone
CID 133132394
1-[(4aR,7aS)-1-(3-cyclopropyl-1,2-oxazole-5-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one
CID 133121627
1-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one
CID 124896163

Frequently Asked Questions

What is the IUPAC name of 3-[(4aR,7aS)-4-(2-methylpropanoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-1-carbonyl]-1H-pyridin-2-one?
The IUPAC name of 3-[(4aR,7aS)-4-(2-methylpropanoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-1-carbonyl]-1H-pyridin-2-one (CID 133124782) is 3-[(4aR,7aS)-4-(2-methylpropanoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-1-carbonyl]-1H-pyridin-2-one.
What is the SMILES notation for 3-[(4aR,7aS)-4-(2-methylpropanoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-1-carbonyl]-1H-pyridin-2-one?
The canonical SMILES for 3-[(4aR,7aS)-4-(2-methylpropanoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-1-carbonyl]-1H-pyridin-2-one is CC(C)C(=O)N1CCN(C(=O)c2ccc[nH]c2=O)[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of 3-[(4aR,7aS)-4-(2-methylpropanoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-1-carbonyl]-1H-pyridin-2-one?
The InChIKey is QLUDHACPWGEDCA-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H21N3O5S/c1-10(2)15(21)18-6-7-19(13-9-25(23,24)8-12(13)18)16(22)11-4-3-5-17-14(11)20/h3-5,10,12-13H,6-9H2,1-2H3,(H,17,20)/t12-,13+/m0/s1.
What are the key properties of 3-[(4aR,7aS)-4-(2-methylpropanoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-1-carbonyl]-1H-pyridin-2-one?
3-[(4aR,7aS)-4-(2-methylpropanoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-1-carbonyl]-1H-pyridin-2-one has a molecular weight of 367.43 g/mol, XLogP of -0.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aR,7aS)-4-(2-methylpropanoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-1-carbonyl]-1H-pyridin-2-one is sourced from PubChem (CID 133124782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).