1-[1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4-thiophen-2-ylbutan-1-one

C17H26N2O4S2 — CID 156604316

IUPAC1-[1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4-thiophen-2-ylbutan-1-one
SMILESCOCCN1CCN(C(=O)CCCc2cccs2)C2CS(=O)(=O)CC21
InChIInChI=1S/C17H26N2O4S2/c1-23-10-9-18-7-8-19(16-13-25(21,22)12-15(16)18)17(20)6-2-4-14-5-3-11-24-14/h3,5,11,15-16H,2,4,6-10,12-13H2,1H3
InChIKeyYMBVIDVOGNEBEF-UHFFFAOYSA-N
MW386.54 g/mol
LogP1.03
Rot. Bonds7

About 1-[1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4-thiophen-2-ylbutan-1-one

1-[1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4-thiophen-2-ylbutan-1-one (PubChem CID 156604316) has the molecular formula C17H26N2O4S2 and a molecular weight of 386.54 g/mol. Its IUPAC name is 1-[1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name1-[1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4-thiophen-2-ylbutan-1-one
PubChem CID156604316
Molecular FormulaC17H26N2O4S2
Molecular Weight386.54 g/mol
Exact Mass386.13
IUPAC Name1-[1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4-thiophen-2-ylbutan-1-one
SMILESCOCCN1CCN(C(=O)CCCc2cccs2)C2CS(=O)(=O)CC21
InChIInChI=1S/C17H26N2O4S2/c1-23-10-9-18-7-8-19(16-13-25(21,22)12-15(16)18)17(20)6-2-4-14-5-3-11-24-14/h3,5,11,15-16H,2,4,6-10,12-13H2,1H3
InChIKeyYMBVIDVOGNEBEF-UHFFFAOYSA-N
XLogP1.03
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4-thiophen-2-ylbutan-1-one 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-[4-(cyclobutanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 156604416
[(4aS,7aR)-1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-chlorothiophen-2-yl)methanone
CID 133123169
[(4aR,7aS)-1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3,4-difluorophenyl)methanone
CID 70781204
(4aR,7aS)-1-(2-methoxyethyl)-N-[(2-methylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
CID 70723826
1-[(4aR,7aS)-6,6-dioxo-1-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-thiophen-2-ylethanone
CID 72839858
1-[2-(2-oxopropyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 79541205
1-[(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4-phenylmethoxybutan-1-one
CID 133110960
1-(2-ethyl-2,5-dihydropyrrol-1-yl)-4-thiophen-2-ylbutan-1-one
CID 131934782
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
1-[2-(aminomethyl)-4-ethylpiperidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 103352144
1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 95355874
2-[1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-1-piperidin-1-ylethanone
CID 78087862

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4-thiophen-2-ylbutan-1-one?
The IUPAC name of 1-[1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4-thiophen-2-ylbutan-1-one (CID 156604316) is 1-[1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 1-[1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4-thiophen-2-ylbutan-1-one?
The canonical SMILES for 1-[1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4-thiophen-2-ylbutan-1-one is COCCN1CCN(C(=O)CCCc2cccs2)C2CS(=O)(=O)CC21.
What is the InChIKey of 1-[1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4-thiophen-2-ylbutan-1-one?
The InChIKey is YMBVIDVOGNEBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4S2/c1-23-10-9-18-7-8-19(16-13-25(21,22)12-15(16)18)17(20)6-2-4-14-5-3-11-24-14/h3,5,11,15-16H,2,4,6-10,12-13H2,1H3.
What are the key properties of 1-[1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4-thiophen-2-ylbutan-1-one?
1-[1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4-thiophen-2-ylbutan-1-one has a molecular weight of 386.54 g/mol, XLogP of 1.03, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 156604316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).