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

C16H22N2O5S — CID 133125406

IUPAC1-[(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(2-methoxyphenoxy)ethanone
SMILESCOc1ccccc1OCC(=O)N1CCN(C)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C16H22N2O5S/c1-17-7-8-18(13-11-24(20,21)10-12(13)17)16(19)9-23-15-6-4-3-5-14(15)22-2/h3-6,12-13H,7-11H2,1-2H3/t12-,13+/m0/s1
InChIKeyYPCPXLKCLYAHOX-QWHCGFSZSA-N
MW354.43 g/mol
LogP0.01
Rot. Bonds4

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

1-[(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(2-methoxyphenoxy)ethanone (PubChem CID 133125406) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is 1-[(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(2-methoxyphenoxy)ethanone.

Molecular Properties

Compound Name1-[(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(2-methoxyphenoxy)ethanone
PubChem CID133125406
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC Name1-[(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(2-methoxyphenoxy)ethanone
SMILESCOc1ccccc1OCC(=O)N1CCN(C)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C16H22N2O5S/c1-17-7-8-18(13-11-24(20,21)10-12(13)17)16(19)9-23-15-6-4-3-5-14(15)22-2/h3-6,12-13H,7-11H2,1-2H3/t12-,13+/m0/s1
InChIKeyYPCPXLKCLYAHOX-QWHCGFSZSA-N
XLogP0.01
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-[(4aS,7aR)-4-(2-methoxyacetyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 70768960
[(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-ethoxyphenyl)methanone
CID 133129472
1-[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(2-hydroxyphenyl)ethanone
CID 70731539
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
2-[4-[2-(2-methoxyphenoxy)acetyl]piperazin-1-yl]-2-oxoacetic acid
CID 2050367
2-(2-methoxyphenoxy)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119469956
1-[4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 110290223
[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-phenylphenyl)methanone
CID 70712706
tert-butyl 2-[1-[2-(2-methoxyphenoxy)acetyl]piperidin-2-yl]pyrrolidine-1-carboxylate
CID 47088995
4-[2-(2-methoxyphenoxy)acetyl]piperazine-1-carbothioamide
CID 2050365
(4aS,7aR)-N-(3-chloro-4-methoxyphenyl)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
CID 133115872
2-(2-methoxyphenoxy)-1-(4-phenylpiperazin-1-yl)ethanone
CID 823385

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(2-methoxyphenoxy)ethanone?
The IUPAC name of 1-[(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(2-methoxyphenoxy)ethanone (CID 133125406) is 1-[(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(2-methoxyphenoxy)ethanone.
What is the SMILES notation for 1-[(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(2-methoxyphenoxy)ethanone?
The canonical SMILES for 1-[(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(2-methoxyphenoxy)ethanone is COc1ccccc1OCC(=O)N1CCN(C)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of 1-[(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(2-methoxyphenoxy)ethanone?
The InChIKey is YPCPXLKCLYAHOX-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-17-7-8-18(13-11-24(20,21)10-12(13)17)16(19)9-23-15-6-4-3-5-14(15)22-2/h3-6,12-13H,7-11H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of 1-[(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(2-methoxyphenoxy)ethanone?
1-[(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(2-methoxyphenoxy)ethanone has a molecular weight of 354.43 g/mol, XLogP of 0.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(2-methoxyphenoxy)ethanone is sourced from PubChem (CID 133125406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).