1-[(4aS,7aR)-1-(4-methylhex-3-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(dimethylamino)ethanone

C17H31N3O3S — CID 91940156

IUPAC1-[(4aS,7aR)-1-(4-methylhex-3-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(dimethylamino)ethanone
SMILESCCC(C)=CCCN1CCN(C(=O)CN(C)C)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C17H31N3O3S/c1-5-14(2)7-6-8-19-9-10-20(17(21)11-18(3)4)16-13-24(22,23)12-15(16)19/h7,15-16H,5-6,8-13H2,1-4H3/t15-,16+/m0/s1
InChIKeyBCOCUSHXTQLGLT-JKSUJKDBSA-N
MW357.52 g/mol
LogP0.60
Rot. Bonds6

About 1-[(4aS,7aR)-1-(4-methylhex-3-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(dimethylamino)ethanone

1-[(4aS,7aR)-1-(4-methylhex-3-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(dimethylamino)ethanone (PubChem CID 91940156) has the molecular formula C17H31N3O3S and a molecular weight of 357.52 g/mol. Its IUPAC name is 1-[(4aS,7aR)-1-(4-methylhex-3-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(dimethylamino)ethanone.

Molecular Properties

Compound Name1-[(4aS,7aR)-1-(4-methylhex-3-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(dimethylamino)ethanone
PubChem CID91940156
Molecular FormulaC17H31N3O3S
Molecular Weight357.52 g/mol
Exact Mass357.21
IUPAC Name1-[(4aS,7aR)-1-(4-methylhex-3-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(dimethylamino)ethanone
SMILESCCC(C)=CCCN1CCN(C(=O)CN(C)C)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C17H31N3O3S/c1-5-14(2)7-6-8-19-9-10-20(17(21)11-18(3)4)16-13-24(22,23)12-15(16)19/h7,15-16H,5-6,8-13H2,1-4H3/t15-,16+/m0/s1
InChIKeyBCOCUSHXTQLGLT-JKSUJKDBSA-N
XLogP0.60
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4aS,7aR)-6,6-dioxo-4-(piperidine-1-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-(dimethylamino)ethanone
CID 133131121
1-[(4aS,7aR)-1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]propan-1-one
CID 70759837
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-benzyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-[ethyl(methyl)amino]ethanone
CID 70719696
2-(1-ethylpiperidin-4-yl)-1-[1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]ethanone
CID 156604478
(4aS,7aR)-1-[2-(dimethylamino)-2-oxoethyl]-N,N-diethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
CID 133135161
2-[(4aS,7aR)-4-(3-ethoxypropanoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide
CID 133120050
2-[(4aR,7aS)-4-(2-methoxyacetyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide
CID 70748544
2-[(4aR,7aS)-4-[2-[2-methoxyethyl(methyl)amino]acetyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide
CID 70782951
2-[(4aR,7aS)-6,6-dioxo-4-(2-propylsulfanylacetyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide
CID 70765075
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
2-[(4aR,7aS)-4-(3-methoxypropanoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide
CID 70716155

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,7aR)-1-(4-methylhex-3-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(dimethylamino)ethanone?
The IUPAC name of 1-[(4aS,7aR)-1-(4-methylhex-3-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(dimethylamino)ethanone (CID 91940156) is 1-[(4aS,7aR)-1-(4-methylhex-3-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(dimethylamino)ethanone.
What is the SMILES notation for 1-[(4aS,7aR)-1-(4-methylhex-3-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(dimethylamino)ethanone?
The canonical SMILES for 1-[(4aS,7aR)-1-(4-methylhex-3-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(dimethylamino)ethanone is CCC(C)=CCCN1CCN(C(=O)CN(C)C)[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of 1-[(4aS,7aR)-1-(4-methylhex-3-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(dimethylamino)ethanone?
The InChIKey is BCOCUSHXTQLGLT-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H31N3O3S/c1-5-14(2)7-6-8-19-9-10-20(17(21)11-18(3)4)16-13-24(22,23)12-15(16)19/h7,15-16H,5-6,8-13H2,1-4H3/t15-,16+/m0/s1.
What are the key properties of 1-[(4aS,7aR)-1-(4-methylhex-3-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(dimethylamino)ethanone?
1-[(4aS,7aR)-1-(4-methylhex-3-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(dimethylamino)ethanone has a molecular weight of 357.52 g/mol, XLogP of 0.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,7aR)-1-(4-methylhex-3-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(dimethylamino)ethanone is sourced from PubChem (CID 91940156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).