(4aR,7aS)-6,6-dioxo-N-propan-2-yl-1-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide

C16H24N4O3S — CID 70723088

IUPAC(4aR,7aS)-6,6-dioxo-N-propan-2-yl-1-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
SMILESCC(C)NC(=O)N1CCN(Cc2ccccn2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C16H24N4O3S/c1-12(2)18-16(21)20-8-7-19(9-13-5-3-4-6-17-13)14-10-24(22,23)11-15(14)20/h3-6,12,14-15H,7-11H2,1-2H3,(H,18,21)/t14-,15+/m1/s1
InChIKeyQRDNVRRJNRCYOO-CABCVRRESA-N
MW352.46 g/mol
LogP0.48
Rot. Bonds3

About (4aR,7aS)-6,6-dioxo-N-propan-2-yl-1-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide

(4aR,7aS)-6,6-dioxo-N-propan-2-yl-1-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide (PubChem CID 70723088) has the molecular formula C16H24N4O3S and a molecular weight of 352.46 g/mol. Its IUPAC name is (4aR,7aS)-6,6-dioxo-N-propan-2-yl-1-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide.

Molecular Properties

Compound Name(4aR,7aS)-6,6-dioxo-N-propan-2-yl-1-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
PubChem CID70723088
Molecular FormulaC16H24N4O3S
Molecular Weight352.46 g/mol
Exact Mass352.16
IUPAC Name(4aR,7aS)-6,6-dioxo-N-propan-2-yl-1-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
SMILESCC(C)NC(=O)N1CCN(Cc2ccccn2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C16H24N4O3S/c1-12(2)18-16(21)20-8-7-19(9-13-5-3-4-6-17-13)14-10-24(22,23)11-15(14)20/h3-6,12,14-15H,7-11H2,1-2H3,(H,18,21)/t14-,15+/m1/s1
InChIKeyQRDNVRRJNRCYOO-CABCVRRESA-N
XLogP0.48
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aR,7aS)-6,6-dioxo-N-propan-2-yl-1-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide with MolForge

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Related Compounds

1-[(4aR,7aS)-6,6-dioxo-1-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]cyclopropane-1-carboxamide
CID 70711846
1-[(4aR,7aS)-6,6-dioxo-1-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-thiophen-2-ylethanone
CID 72839858
(4aR,7aS)-N-ethyl-6,6-dioxo-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
CID 70761639
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
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
2-[[2-[1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine;tetrahydrochloride
CID 138112738
2-methyl-1-[1-(naphthalen-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]propan-1-one
CID 78084278
(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-[(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
(3aS,6aR)-4-(2-methylpropyl)-1-(pyridin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 171696927
[(4aS,7aR)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-hydroxyphenyl)methanone
CID 133116243
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

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-6,6-dioxo-N-propan-2-yl-1-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide?
The IUPAC name of (4aR,7aS)-6,6-dioxo-N-propan-2-yl-1-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide (CID 70723088) is (4aR,7aS)-6,6-dioxo-N-propan-2-yl-1-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide.
What is the SMILES notation for (4aR,7aS)-6,6-dioxo-N-propan-2-yl-1-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide?
The canonical SMILES for (4aR,7aS)-6,6-dioxo-N-propan-2-yl-1-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide is CC(C)NC(=O)N1CCN(Cc2ccccn2)[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of (4aR,7aS)-6,6-dioxo-N-propan-2-yl-1-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide?
The InChIKey is QRDNVRRJNRCYOO-CABCVRRESA-N. The full InChI is InChI=1S/C16H24N4O3S/c1-12(2)18-16(21)20-8-7-19(9-13-5-3-4-6-17-13)14-10-24(22,23)11-15(14)20/h3-6,12,14-15H,7-11H2,1-2H3,(H,18,21)/t14-,15+/m1/s1.
What are the key properties of (4aR,7aS)-6,6-dioxo-N-propan-2-yl-1-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide?
(4aR,7aS)-6,6-dioxo-N-propan-2-yl-1-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide has a molecular weight of 352.46 g/mol, XLogP of 0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-6,6-dioxo-N-propan-2-yl-1-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide is sourced from PubChem (CID 70723088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).