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

C17H22N6O3S — CID 72927924

IUPAC1-[(4aR,7aS)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(2-ethylimidazol-1-yl)ethanone
SMILESCCc1nccn1CC(=O)N1CCN(c2ncccn2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C17H22N6O3S/c1-2-15-18-6-7-21(15)10-16(24)22-8-9-23(17-19-4-3-5-20-17)14-12-27(25,26)11-13(14)22/h3-7,13-14H,2,8-12H2,1H3/t13-,14+/m0/s1
InChIKeyNZDJURAGXFTLAZ-UONOGXRCSA-N
MW390.47 g/mol
LogP-0.25
Rot. Bonds4

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

1-[(4aR,7aS)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(2-ethylimidazol-1-yl)ethanone (PubChem CID 72927924) has the molecular formula C17H22N6O3S and a molecular weight of 390.47 g/mol. Its IUPAC name is 1-[(4aR,7aS)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(2-ethylimidazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(4aR,7aS)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(2-ethylimidazol-1-yl)ethanone
PubChem CID72927924
Molecular FormulaC17H22N6O3S
Molecular Weight390.47 g/mol
Exact Mass390.15
IUPAC Name1-[(4aR,7aS)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(2-ethylimidazol-1-yl)ethanone
SMILESCCc1nccn1CC(=O)N1CCN(c2ncccn2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C17H22N6O3S/c1-2-15-18-6-7-21(15)10-16(24)22-8-9-23(17-19-4-3-5-20-17)14-12-27(25,26)11-13(14)22/h3-7,13-14H,2,8-12H2,1H3/t13-,14+/m0/s1
InChIKeyNZDJURAGXFTLAZ-UONOGXRCSA-N
XLogP-0.25
TPSA101.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 5-0.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

1-[(4aR,7aS)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-piperidin-1-ylethanone
CID 70761260
[(4aS,7aR)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cycloheptylmethanone
CID 164636331
[(4aR,7aS)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-ethyl-1H-pyrazol-3-yl)methanone
CID 70731919
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
(4aS,7aR)-N,N-dimethyl-6,6-dioxo-1-[2-(2-oxo-1-pyridinyl)acetyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
CID 70745100
1-[(3aS,5R,7aR)-5-hydroxy-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-(2-ethylimidazol-1-yl)ethanone
CID 110126217
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
2-(2-ethylimidazol-1-yl)-1-[(6R)-6-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethanone
CID 124954246
(3S)-4-[2-(2-ethylimidazol-1-yl)acetyl]-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
CID 97154681
1-cyclopentyl-2-(2-ethylimidazol-1-yl)ethanone
CID 115769665
2-(2-ethylimidazol-1-yl)-1-(2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)ethanone
CID 56895286
2-(2-ethylimidazol-1-yl)-1-[(3S)-3-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl]ethanone
CID 97269025

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,7aS)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(2-ethylimidazol-1-yl)ethanone?
The IUPAC name of 1-[(4aR,7aS)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(2-ethylimidazol-1-yl)ethanone (CID 72927924) is 1-[(4aR,7aS)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(2-ethylimidazol-1-yl)ethanone.
What is the SMILES notation for 1-[(4aR,7aS)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(2-ethylimidazol-1-yl)ethanone?
The canonical SMILES for 1-[(4aR,7aS)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(2-ethylimidazol-1-yl)ethanone is CCc1nccn1CC(=O)N1CCN(c2ncccn2)[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of 1-[(4aR,7aS)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(2-ethylimidazol-1-yl)ethanone?
The InChIKey is NZDJURAGXFTLAZ-UONOGXRCSA-N. The full InChI is InChI=1S/C17H22N6O3S/c1-2-15-18-6-7-21(15)10-16(24)22-8-9-23(17-19-4-3-5-20-17)14-12-27(25,26)11-13(14)22/h3-7,13-14H,2,8-12H2,1H3/t13-,14+/m0/s1.
What are the key properties of 1-[(4aR,7aS)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(2-ethylimidazol-1-yl)ethanone?
1-[(4aR,7aS)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(2-ethylimidazol-1-yl)ethanone has a molecular weight of 390.47 g/mol, XLogP of -0.25, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,7aS)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(2-ethylimidazol-1-yl)ethanone is sourced from PubChem (CID 72927924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).