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

C18H24N2O6S — CID 70768960

IUPAC1-[(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
SMILESCOCC(=O)N1CCN(C(=O)Cc2ccccc2OC)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C18H24N2O6S/c1-25-10-18(22)20-8-7-19(14-11-27(23,24)12-15(14)20)17(21)9-13-5-3-4-6-16(13)26-2/h3-6,14-15H,7-12H2,1-2H3/t14-,15+/m0/s1
InChIKeyKOBYUIKCGQPSQD-LSDHHAIUSA-N
MW396.47 g/mol
LogP-0.28
Rot. Bonds5

About 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

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 (PubChem CID 70768960) has the molecular formula C18H24N2O6S and a molecular weight of 396.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID70768960
Molecular FormulaC18H24N2O6S
Molecular Weight396.47 g/mol
Exact Mass396.14
IUPAC Name1-[(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
SMILESCOCC(=O)N1CCN(C(=O)Cc2ccccc2OC)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C18H24N2O6S/c1-25-10-18(22)20-8-7-19(14-11-27(23,24)12-15(14)20)17(21)9-13-5-3-4-6-16(13)26-2/h3-6,14-15H,7-12H2,1-2H3/t14-,15+/m0/s1
InChIKeyKOBYUIKCGQPSQD-LSDHHAIUSA-N
XLogP-0.28
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 5-0.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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-[(2S)-2-(1,3-dioxolan-2-yl)piperidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 95281338
1-[(4aS,7aR)-1-[(3,4-dimethylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone
CID 70738228
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
(2R)-1-[2-(2-methoxyphenyl)acetyl]piperidine-2-carboxylic acid
CID 79034352
1-[(4aS,7aR)-6,6-dioxo-1-[(4-propan-2-ylphenyl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone
CID 70706901
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2-methoxyphenyl)ethanone;hydrochloride
CID 119630835
methyl (2R)-1-[2-(2-methoxyphenyl)acetyl]piperidine-2-carboxylate
CID 79835759
1-[(4aR,7aS)-1-benzyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-ethoxyethanone
CID 70756460
1-(4-bromopiperidin-1-yl)-2-(2-methoxyphenyl)ethanone
CID 80661576
ethyl 4-[2-(2-methoxyphenyl)acetyl]piperazine-1-carboxylate
CID 694651

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCC(=O)N1CCN(C(=O)Cc2ccccc2OC)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of 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?
The InChIKey is KOBYUIKCGQPSQD-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H24N2O6S/c1-25-10-18(22)20-8-7-19(14-11-27(23,24)12-15(14)20)17(21)9-13-5-3-4-6-16(13)26-2/h3-6,14-15H,7-12H2,1-2H3/t14-,15+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 396.47 g/mol, XLogP of -0.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70768960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).