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

C19H28N2O4S — CID 70706901

IUPAC1-[(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
SMILESCOCC(=O)N1CCN(Cc2ccc(C(C)C)cc2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C19H28N2O4S/c1-14(2)16-6-4-15(5-7-16)10-20-8-9-21(19(22)11-25-3)18-13-26(23,24)12-17(18)20/h4-7,14,17-18H,8-13H2,1-3H3/t17-,18+/m0/s1
InChIKeyNIAAPIFOAFIHLL-ZWKOTPCHSA-N
MW380.51 g/mol
LogP1.27
Rot. Bonds5

About 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

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 (PubChem CID 70706901) has the molecular formula C19H28N2O4S and a molecular weight of 380.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID70706901
Molecular FormulaC19H28N2O4S
Molecular Weight380.51 g/mol
Exact Mass380.18
IUPAC Name1-[(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
SMILESCOCC(=O)N1CCN(Cc2ccc(C(C)C)cc2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C19H28N2O4S/c1-14(2)16-6-4-15(5-7-16)10-20-8-9-21(19(22)11-25-3)18-13-26(23,24)12-17(18)20/h4-7,14,17-18H,8-13H2,1-3H3/t17-,18+/m0/s1
InChIKeyNIAAPIFOAFIHLL-ZWKOTPCHSA-N
XLogP1.27
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
3-[(4aR,7aS)-6,6-dioxo-4-[(4-propan-2-ylphenyl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propanoic acid
CID 72898799
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-[(4aS,7aR)-6,6-dioxo-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone
CID 72896131
1-[(4aS,7aR)-1-[(3,4-dimethylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-methylbutan-1-one
CID 70752617
1-[(4aR,7aS)-6,6-dioxo-1-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-hydroxypropan-1-one
CID 70731593
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
1-[(4aS,7aR)-6,6-dioxo-1-[(4-phenoxyphenyl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]ethanone
CID 70710165
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
1-[(4aR,7aS)-1-[(3-cyclopentylimidazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone
CID 133135256
4-[[(4aS,7aR)-4-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]benzoic acid
CID 70766062
1-[(4aR,7aS)-1-[(3-fluorophenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-methylbutan-1-one
CID 133133185

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCC(=O)N1CCN(Cc2ccc(C(C)C)cc2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of 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?
The InChIKey is NIAAPIFOAFIHLL-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H28N2O4S/c1-14(2)16-6-4-15(5-7-16)10-20-8-9-21(19(22)11-25-3)18-13-26(23,24)12-17(18)20/h4-7,14,17-18H,8-13H2,1-3H3/t17-,18+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 380.51 g/mol, XLogP of 1.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70706901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).