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

C19H24N4O3S — CID 72838823

IUPAC1-[(4aS,7aR)-1-[(1-benzylimidazol-2-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]ethanone
SMILESCC(=O)N1CCN(Cc2nccn2Cc2ccccc2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C19H24N4O3S/c1-15(24)23-10-9-21(17-13-27(25,26)14-18(17)23)12-19-20-7-8-22(19)11-16-5-3-2-4-6-16/h2-8,17-18H,9-14H2,1H3/t17-,18+/m0/s1
InChIKeyWNMASOCPVWWIOD-ZWKOTPCHSA-N
MW388.49 g/mol
LogP0.76
Rot. Bonds4

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

1-[(4aS,7aR)-1-[(1-benzylimidazol-2-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]ethanone (PubChem CID 72838823) has the molecular formula C19H24N4O3S and a molecular weight of 388.49 g/mol. Its IUPAC name is 1-[(4aS,7aR)-1-[(1-benzylimidazol-2-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]ethanone.

Molecular Properties

Compound Name1-[(4aS,7aR)-1-[(1-benzylimidazol-2-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]ethanone
PubChem CID72838823
Molecular FormulaC19H24N4O3S
Molecular Weight388.49 g/mol
Exact Mass388.16
IUPAC Name1-[(4aS,7aR)-1-[(1-benzylimidazol-2-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]ethanone
SMILESCC(=O)N1CCN(Cc2nccn2Cc2ccccc2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C19H24N4O3S/c1-15(24)23-10-9-21(17-13-27(25,26)14-18(17)23)12-19-20-7-8-22(19)11-16-5-3-2-4-6-16/h2-8,17-18H,9-14H2,1H3/t17-,18+/m0/s1
InChIKeyWNMASOCPVWWIOD-ZWKOTPCHSA-N
XLogP0.76
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

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)-6,6-dioxo-1-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]ethanone
CID 133130610
1-[(4aR,7aS)-1-[(3-methylquinoxalin-2-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]ethanone
CID 133123428
(1-benzyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl)-(5-methylpyrazin-2-yl)methanone
CID 78082416
1-[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(2-phenylimidazol-1-yl)ethanone
CID 72843736
2-[3-[[(4aS,7aR)-4-acetyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]phenoxy]acetamide
CID 70737071
[(4aR,7aS)-1-benzyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 70760243
[(4aR,7aS)-1-benzyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1-methylpyrrol-2-yl)methanone
CID 70755103
(4aR,7aS)-4-[(1-ethylimidazol-2-yl)methyl]-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70744632
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-[(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
[(4aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone
CID 164643308

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,7aR)-1-[(1-benzylimidazol-2-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]ethanone?
The IUPAC name of 1-[(4aS,7aR)-1-[(1-benzylimidazol-2-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]ethanone (CID 72838823) is 1-[(4aS,7aR)-1-[(1-benzylimidazol-2-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]ethanone.
What is the SMILES notation for 1-[(4aS,7aR)-1-[(1-benzylimidazol-2-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]ethanone?
The canonical SMILES for 1-[(4aS,7aR)-1-[(1-benzylimidazol-2-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]ethanone is CC(=O)N1CCN(Cc2nccn2Cc2ccccc2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of 1-[(4aS,7aR)-1-[(1-benzylimidazol-2-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]ethanone?
The InChIKey is WNMASOCPVWWIOD-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H24N4O3S/c1-15(24)23-10-9-21(17-13-27(25,26)14-18(17)23)12-19-20-7-8-22(19)11-16-5-3-2-4-6-16/h2-8,17-18H,9-14H2,1H3/t17-,18+/m0/s1.
What are the key properties of 1-[(4aS,7aR)-1-[(1-benzylimidazol-2-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]ethanone?
1-[(4aS,7aR)-1-[(1-benzylimidazol-2-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]ethanone has a molecular weight of 388.49 g/mol, XLogP of 0.76, 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-[(1-benzylimidazol-2-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]ethanone is sourced from PubChem (CID 72838823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).