(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

C17H24N2O5S — CID 78084255

IUPAC(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
SMILESCOc1ccc(C(=O)N2CCN(CC=C(C)C)C3CS(=O)(=O)CC32)o1
InChIInChI=1S/C17H24N2O5S/c1-12(2)6-7-18-8-9-19(14-11-25(21,22)10-13(14)18)17(20)15-4-5-16(23-3)24-15/h4-6,13-14H,7-11H2,1-3H3
InChIKeyPNAMJKREVAJVOI-UHFFFAOYSA-N
MW368.46 g/mol
LogP1.18
Rot. Bonds4

About (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

(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 (PubChem CID 78084255) has the molecular formula C17H24N2O5S and a molecular weight of 368.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID78084255
Molecular FormulaC17H24N2O5S
Molecular Weight368.46 g/mol
Exact Mass368.14
IUPAC Name(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
SMILESCOc1ccc(C(=O)N2CCN(CC=C(C)C)C3CS(=O)(=O)CC32)o1
InChIInChI=1S/C17H24N2O5S/c1-12(2)6-7-18-8-9-19(14-11-25(21,22)10-13(14)18)17(20)15-4-5-16(23-3)24-15/h4-6,13-14H,7-11H2,1-3H3
InChIKeyPNAMJKREVAJVOI-UHFFFAOYSA-N
XLogP1.18
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 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)-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
[(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
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-(4-hydroxyphenyl)propan-1-one
CID 70757809
[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
[(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-(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
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
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
2-(4-fluoro-3-methylphenyl)-1-[1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]ethanone
CID 78084480

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(C(=O)N2CCN(CC=C(C)C)C3CS(=O)(=O)CC32)o1.
What is the InChIKey of (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?
The InChIKey is PNAMJKREVAJVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5S/c1-12(2)6-7-18-8-9-19(14-11-25(21,22)10-13(14)18)17(20)15-4-5-16(23-3)24-15/h4-6,13-14H,7-11H2,1-3H3.
What are the key properties of (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?
(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 has a molecular weight of 368.46 g/mol, XLogP of 1.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 78084255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).