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

C19H24N4O3S — CID 72843736

IUPAC1-[(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
SMILESCCN1CCN(C(=O)Cn2ccnc2-c2ccccc2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C19H24N4O3S/c1-2-21-10-11-23(17-14-27(25,26)13-16(17)21)18(24)12-22-9-8-20-19(22)15-6-4-3-5-7-15/h3-9,16-17H,2,10-14H2,1H3/t16-,17+/m1/s1
InChIKeyWUWIKAPKAVMINO-SJORKVTESA-N
MW388.49 g/mol
LogP0.88
Rot. Bonds4

About 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

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 (PubChem CID 72843736) has the molecular formula C19H24N4O3S and a molecular weight of 388.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID72843736
Molecular FormulaC19H24N4O3S
Molecular Weight388.49 g/mol
Exact Mass388.16
IUPAC Name1-[(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
SMILESCCN1CCN(C(=O)Cn2ccnc2-c2ccccc2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C19H24N4O3S/c1-2-21-10-11-23(17-14-27(25,26)13-16(17)21)18(24)12-22-9-8-20-19(22)15-6-4-3-5-7-15/h3-9,16-17H,2,10-14H2,1H3/t16-,17+/m1/s1
InChIKeyWUWIKAPKAVMINO-SJORKVTESA-N
XLogP0.88
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 ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1CCN(C(=O)Cn2ccnc2-c2ccccc2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of 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?
The InChIKey is WUWIKAPKAVMINO-SJORKVTESA-N. The full InChI is InChI=1S/C19H24N4O3S/c1-2-21-10-11-23(17-14-27(25,26)13-16(17)21)18(24)12-22-9-8-20-19(22)15-6-4-3-5-7-15/h3-9,16-17H,2,10-14H2,1H3/t16-,17+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 388.49 g/mol, XLogP of 0.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 72843736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).