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

C16H21N3O5S — CID 70780776

IUPAC5-[(4aR,7aS)-6,6-dioxo-1-propanoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-2-methyl-1H-pyridin-4-one
SMILESCCC(=O)N1CCN(C(=O)c2c[nH]c(C)cc2=O)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C16H21N3O5S/c1-3-15(21)18-4-5-19(13-9-25(23,24)8-12(13)18)16(22)11-7-17-10(2)6-14(11)20/h6-7,12-13H,3-5,8-9H2,1-2H3,(H,17,20)/t12-,13+/m1/s1
InChIKeyCHJPTKQDNCRFFD-OLZOCXBDSA-N
MW367.43 g/mol
LogP-0.46
Rot. Bonds2

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

5-[(4aR,7aS)-6,6-dioxo-1-propanoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-2-methyl-1H-pyridin-4-one (PubChem CID 70780776) has the molecular formula C16H21N3O5S and a molecular weight of 367.43 g/mol. Its IUPAC name is 5-[(4aR,7aS)-6,6-dioxo-1-propanoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-2-methyl-1H-pyridin-4-one.

Molecular Properties

Compound Name5-[(4aR,7aS)-6,6-dioxo-1-propanoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-2-methyl-1H-pyridin-4-one
PubChem CID70780776
Molecular FormulaC16H21N3O5S
Molecular Weight367.43 g/mol
Exact Mass367.12
IUPAC Name5-[(4aR,7aS)-6,6-dioxo-1-propanoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-2-methyl-1H-pyridin-4-one
SMILESCCC(=O)N1CCN(C(=O)c2c[nH]c(C)cc2=O)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C16H21N3O5S/c1-3-15(21)18-4-5-19(13-9-25(23,24)8-12(13)18)16(22)11-7-17-10(2)6-14(11)20/h6-7,12-13H,3-5,8-9H2,1-2H3,(H,17,20)/t12-,13+/m1/s1
InChIKeyCHJPTKQDNCRFFD-OLZOCXBDSA-N
XLogP-0.46
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 ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-[(4aR,7aS)-4-(3-acetyl-1H-pyrazole-5-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one
CID 70773521
5-(2-cyclopentylpyrrolidine-1-carbonyl)-2-methyl-1H-pyridin-4-one
CID 103717698
5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl)-2-methyl-1H-pyridin-4-one
CID 103718289
1-[(4aR,7aS)-4-(3-chlorothiophene-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one
CID 70714627
1-[(4aR,7aS)-6,6-dioxo-4-(5-propylthiophene-3-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one
CID 70716407
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
5-[(4aR,7aS)-1-(cyclopropanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-2-methyl-1H-pyrimidin-6-one
CID 70786439
1-[(4aR,7aS)-4-(imidazo[2,1-b][1,3]thiazole-6-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one
CID 70707101
3-[(4aR,7aS)-1-acetyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1-ethyl-6-methylpyridin-2-one
CID 70761854
ethyl 1-(6-methyl-4-oxo-1H-pyridine-3-carbonyl)piperazine-2-carboxylate
CID 103807377
5-[2-(bromomethyl)azepane-1-carbonyl]-2-methyl-1H-pyridin-4-one
CID 114039337
1-[(4aR,7aS)-4-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one
CID 70707372

Frequently Asked Questions

What is the IUPAC name of 5-[(4aR,7aS)-6,6-dioxo-1-propanoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-2-methyl-1H-pyridin-4-one?
The IUPAC name of 5-[(4aR,7aS)-6,6-dioxo-1-propanoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-2-methyl-1H-pyridin-4-one (CID 70780776) is 5-[(4aR,7aS)-6,6-dioxo-1-propanoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-2-methyl-1H-pyridin-4-one.
What is the SMILES notation for 5-[(4aR,7aS)-6,6-dioxo-1-propanoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-2-methyl-1H-pyridin-4-one?
The canonical SMILES for 5-[(4aR,7aS)-6,6-dioxo-1-propanoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-2-methyl-1H-pyridin-4-one is CCC(=O)N1CCN(C(=O)c2c[nH]c(C)cc2=O)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of 5-[(4aR,7aS)-6,6-dioxo-1-propanoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-2-methyl-1H-pyridin-4-one?
The InChIKey is CHJPTKQDNCRFFD-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H21N3O5S/c1-3-15(21)18-4-5-19(13-9-25(23,24)8-12(13)18)16(22)11-7-17-10(2)6-14(11)20/h6-7,12-13H,3-5,8-9H2,1-2H3,(H,17,20)/t12-,13+/m1/s1.
What are the key properties of 5-[(4aR,7aS)-6,6-dioxo-1-propanoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-2-methyl-1H-pyridin-4-one?
5-[(4aR,7aS)-6,6-dioxo-1-propanoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-2-methyl-1H-pyridin-4-one has a molecular weight of 367.43 g/mol, XLogP of -0.46, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4aR,7aS)-6,6-dioxo-1-propanoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-2-methyl-1H-pyridin-4-one is sourced from PubChem (CID 70780776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).