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

C16H21N3O5S — CID 70722515

IUPAC3-[(4aR,7aS)-6,6-dioxo-1-propanoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1-methylpyridin-2-one
SMILESCCC(=O)N1CCN(C(=O)c2cccn(C)c2=O)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C16H21N3O5S/c1-3-14(20)18-7-8-19(13-10-25(23,24)9-12(13)18)16(22)11-5-4-6-17(2)15(11)21/h4-6,12-13H,3,7-10H2,1-2H3/t12-,13+/m1/s1
InChIKeyBMYCUOLIEUHRGI-OLZOCXBDSA-N
MW367.43 g/mol
LogP-0.75
Rot. Bonds2

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

3-[(4aR,7aS)-6,6-dioxo-1-propanoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1-methylpyridin-2-one (PubChem CID 70722515) has the molecular formula C16H21N3O5S and a molecular weight of 367.43 g/mol. Its IUPAC name is 3-[(4aR,7aS)-6,6-dioxo-1-propanoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name3-[(4aR,7aS)-6,6-dioxo-1-propanoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1-methylpyridin-2-one
PubChem CID70722515
Molecular FormulaC16H21N3O5S
Molecular Weight367.43 g/mol
Exact Mass367.12
IUPAC Name3-[(4aR,7aS)-6,6-dioxo-1-propanoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1-methylpyridin-2-one
SMILESCCC(=O)N1CCN(C(=O)c2cccn(C)c2=O)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C16H21N3O5S/c1-3-14(20)18-7-8-19(13-10-25(23,24)9-12(13)18)16(22)11-5-4-6-17(2)15(11)21/h4-6,12-13H,3,7-10H2,1-2H3/t12-,13+/m1/s1
InChIKeyBMYCUOLIEUHRGI-OLZOCXBDSA-N
XLogP-0.75
TPSA96.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 5-0.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-[2-[4-(1,1-Dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one
CID 43058566
1-{3-[(4aS*,7aR*)-6,6-dioxido-4-propylhexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-3-oxopropyl}-6-methyl-2(1H)-pyridinone
CID 70704689
6-isopropyl-1-methyl-3-{[(4aS*,7aR*)-4-methyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-2(1H)-pyridinone
CID 70718214
3-{[rel-(4aS,7aR)-4-acetyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-4,6-dimethyl-2-pyridinol
CID 70720045
3-[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-6-propan-2-yl-1H-pyridin-2-one
CID 70721288
1,5,6-trimethyl-3-{[(4aS*,7aR*)-4-methyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-2(1H)-pyridinone
CID 70736544
(4aR*,7aS*)-N,N-dimethyl-4-[(2-oxo-1(2H)-pyridinyl)acetyl]hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide
CID 70745100
4-{[(4aS*,7aR*)-6,6-dioxido-4-propionylhexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-1-ethyl-2(1H)-pyridinone
CID 70752261
3-{[(4aS*,7aR*)-4-acetyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-1-ethyl-6-methyl-2(1H)-pyridinone
CID 70761854
3-{[(4aS*,7aR*)-6,6-dioxido-4-propylhexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-1,5,6-trimethyl-2(1H)-pyridinone
CID 70766375
3-{[(4aS*,7aR*)-4-butyryl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-1-methyl-2(1H)-pyridinone
CID 70766395
3-{[(4aS*,7aR*)-4-acetyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-1-methyl-2(1H)-pyridinone
CID 70766797

Frequently Asked Questions

What is the IUPAC name of 3-[(4aR,7aS)-6,6-dioxo-1-propanoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1-methylpyridin-2-one?
The IUPAC name of 3-[(4aR,7aS)-6,6-dioxo-1-propanoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1-methylpyridin-2-one (CID 70722515) is 3-[(4aR,7aS)-6,6-dioxo-1-propanoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1-methylpyridin-2-one.
What is the SMILES notation for 3-[(4aR,7aS)-6,6-dioxo-1-propanoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1-methylpyridin-2-one?
The canonical SMILES for 3-[(4aR,7aS)-6,6-dioxo-1-propanoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1-methylpyridin-2-one is CCC(=O)N1CCN(C(=O)c2cccn(C)c2=O)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of 3-[(4aR,7aS)-6,6-dioxo-1-propanoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1-methylpyridin-2-one?
The InChIKey is BMYCUOLIEUHRGI-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H21N3O5S/c1-3-14(20)18-7-8-19(13-10-25(23,24)9-12(13)18)16(22)11-5-4-6-17(2)15(11)21/h4-6,12-13H,3,7-10H2,1-2H3/t12-,13+/m1/s1.
What are the key properties of 3-[(4aR,7aS)-6,6-dioxo-1-propanoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1-methylpyridin-2-one?
3-[(4aR,7aS)-6,6-dioxo-1-propanoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1-methylpyridin-2-one has a molecular weight of 367.43 g/mol, XLogP of -0.75, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aR,7aS)-6,6-dioxo-1-propanoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1-methylpyridin-2-one is sourced from PubChem (CID 70722515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).