1-[(4aR,7aS)-4-(furan-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-methylbutan-1-one

C16H22N2O5S — CID 70781485

IUPAC1-[(4aR,7aS)-4-(furan-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCN(C(=O)c2ccco2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C16H22N2O5S/c1-11(2)8-15(19)17-5-6-18(16(20)14-4-3-7-23-14)13-10-24(21,22)9-12(13)17/h3-4,7,11-13H,5-6,8-10H2,1-2H3/t12-,13+/m1/s1
InChIKeyGWAMQEDGERFTFC-OLZOCXBDSA-N
MW354.43 g/mol
LogP0.78
Rot. Bonds3

About 1-[(4aR,7aS)-4-(furan-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-methylbutan-1-one

1-[(4aR,7aS)-4-(furan-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-methylbutan-1-one (PubChem CID 70781485) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is 1-[(4aR,7aS)-4-(furan-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[(4aR,7aS)-4-(furan-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-methylbutan-1-one
PubChem CID70781485
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC Name1-[(4aR,7aS)-4-(furan-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCN(C(=O)c2ccco2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C16H22N2O5S/c1-11(2)8-15(19)17-5-6-18(16(20)14-4-3-7-23-14)13-10-24(21,22)9-12(13)17/h3-4,7,11-13H,5-6,8-10H2,1-2H3/t12-,13+/m1/s1
InChIKeyGWAMQEDGERFTFC-OLZOCXBDSA-N
XLogP0.78
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(4aR,7aS)-4-(furan-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-methylbutan-1-one with MolForge

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Related Compounds

1-[(4aS,7aR)-1-(furan-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-methylbutan-1-one
CID 70729489
1-[(4aR,7aS)-6,6-dioxo-1-(3-phenylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-methylbutan-1-one
CID 133114927
1-[(4aR,7aS)-1-[2-(dimethylamino)acetyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(furan-2-yl)ethane-1,2-dione
CID 70708384
1-[(4aR,7aS)-1-[(3-fluorophenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-methylbutan-1-one
CID 133133185
(4aS,7aR)-1-[2-(furan-2-yl)-2-oxoacetyl]-N,N-dimethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
CID 70721926
furan-2-yl-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 21026314
1-[8-(furan-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-3-methylbutan-1-one
CID 811451
1-[4-(furan-2-carbonyl)piperazin-1-yl]-4-methyl-3-phenylpentan-1-one
CID 110316558
furan-2-yl-(2-methylaziridin-1-yl)methanone
CID 71425455
N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboxamide
CID 108989783
N-cyclopropyl-N-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]acetamide
CID 113158366
(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-(furan-2-yl)methanone
CID 122273237

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,7aS)-4-(furan-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[(4aR,7aS)-4-(furan-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-methylbutan-1-one (CID 70781485) is 1-[(4aR,7aS)-4-(furan-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[(4aR,7aS)-4-(furan-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[(4aR,7aS)-4-(furan-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCN(C(=O)c2ccco2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of 1-[(4aR,7aS)-4-(furan-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-methylbutan-1-one?
The InChIKey is GWAMQEDGERFTFC-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-11(2)8-15(19)17-5-6-18(16(20)14-4-3-7-23-14)13-10-24(21,22)9-12(13)17/h3-4,7,11-13H,5-6,8-10H2,1-2H3/t12-,13+/m1/s1.
What are the key properties of 1-[(4aR,7aS)-4-(furan-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-methylbutan-1-one?
1-[(4aR,7aS)-4-(furan-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-methylbutan-1-one has a molecular weight of 354.43 g/mol, XLogP of 0.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,7aS)-4-(furan-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 70781485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).