[(4aS,7aR)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-pyridin-4-ylmethanone

C17H23N3O3S — CID 133110937

IUPAC[(4aS,7aR)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-pyridin-4-ylmethanone
SMILESCC(C)=CCN1CCN(C(=O)c2ccncc2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C17H23N3O3S/c1-13(2)5-8-19-9-10-20(16-12-24(22,23)11-15(16)19)17(21)14-3-6-18-7-4-14/h3-7,15-16H,8-12H2,1-2H3/t15-,16+/m0/s1
InChIKeyYOQXDNNPLNPFGT-JKSUJKDBSA-N
MW349.46 g/mol
LogP0.97
Rot. Bonds3

About [(4aS,7aR)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-pyridin-4-ylmethanone

[(4aS,7aR)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-pyridin-4-ylmethanone (PubChem CID 133110937) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is [(4aS,7aR)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[(4aS,7aR)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-pyridin-4-ylmethanone
PubChem CID133110937
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Name[(4aS,7aR)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-pyridin-4-ylmethanone
SMILESCC(C)=CCN1CCN(C(=O)c2ccncc2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C17H23N3O3S/c1-13(2)5-8-19-9-10-20(16-12-24(22,23)11-15(16)19)17(21)14-3-6-18-7-4-14/h3-7,15-16H,8-12H2,1-2H3/t15-,16+/m0/s1
InChIKeyYOQXDNNPLNPFGT-JKSUJKDBSA-N
XLogP0.97
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(4aS,7aR)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-pyridin-4-ylmethanone with MolForge

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Related Compounds

[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(4-hydroxyphenyl)methanone
CID 70721677
[(4aS,7aR)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-methoxy-4-pyridinyl)methanone
CID 133133757
(4aS,7aR)-N,N-dimethyl-6,6-dioxo-1-(pyridine-4-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
CID 70743773
[(4aS,7aR)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3-hydroxy-4-methoxyphenyl)methanone
CID 133109381
[1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(4-methyl-1,2,5-oxadiazol-3-yl)methanone
CID 78085264
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
(5-methoxyfuran-2-yl)-[1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methanone
CID 78084255
[(4aS,7aR)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methanone
CID 133111683
1-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(2-hydroxyphenyl)ethanone
CID 70735293
[(4aS,7aR)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-cyclopropyl-1H-pyrazol-3-yl)methanone
CID 133135182
[1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3-propan-2-yl-1,2-oxazol-5-yl)methanone
CID 78084652
1-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-phenoxypropan-1-one
CID 72939285

Frequently Asked Questions

What is the IUPAC name of [(4aS,7aR)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-pyridin-4-ylmethanone?
The IUPAC name of [(4aS,7aR)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-pyridin-4-ylmethanone (CID 133110937) is [(4aS,7aR)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [(4aS,7aR)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [(4aS,7aR)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-pyridin-4-ylmethanone is CC(C)=CCN1CCN(C(=O)c2ccncc2)[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of [(4aS,7aR)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-pyridin-4-ylmethanone?
The InChIKey is YOQXDNNPLNPFGT-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-13(2)5-8-19-9-10-20(16-12-24(22,23)11-15(16)19)17(21)14-3-6-18-7-4-14/h3-7,15-16H,8-12H2,1-2H3/t15-,16+/m0/s1.
What are the key properties of [(4aS,7aR)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-pyridin-4-ylmethanone?
[(4aS,7aR)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-pyridin-4-ylmethanone has a molecular weight of 349.46 g/mol, XLogP of 0.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7aR)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 133110937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).