1-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one

C10H18N2O3S — CID 124896163

IUPAC1-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCN[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C10H18N2O3S/c1-7(2)10(13)12-4-3-11-8-5-16(14,15)6-9(8)12/h7-9,11H,3-6H2,1-2H3/t8-,9+/m1/s1
InChIKeyBJHDOGRBNBLDSN-BDAKNGLRSA-N
MW246.33 g/mol
LogP-0.76
Rot. Bonds1

About 1-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one

1-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one (PubChem CID 124896163) has the molecular formula C10H18N2O3S and a molecular weight of 246.33 g/mol. Its IUPAC name is 1-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one
PubChem CID124896163
Molecular FormulaC10H18N2O3S
Molecular Weight246.33 g/mol
Exact Mass246.10
IUPAC Name1-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCN[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C10H18N2O3S/c1-7(2)10(13)12-4-3-11-8-5-16(14,15)6-9(8)12/h7-9,11H,3-6H2,1-2H3/t8-,9+/m1/s1
InChIKeyBJHDOGRBNBLDSN-BDAKNGLRSA-N
XLogP-0.76
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 5-0.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one with MolForge

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Related Compounds

[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-(1-methylcyclopropyl)methanone
CID 178190648
1-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]butan-1-one
CID 178199515
1-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-2-(2,3-difluoro-4-methylphenoxy)ethanone
CID 70750101
[(4aR,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-pyridin-2-ylmethanone
CID 124896170
(4aR,7aS)-4-(3-methylbut-2-enyl)-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide
CID 124826404
N-[5-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carbonyl]-2-methylphenyl]cyclopropanecarboxamide
CID 50971762
1-[(4aR,7aS)-1-(furan-3-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one
CID 133118481
3-[(4aR,7aS)-4-(2-methylpropanoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-1-carbonyl]-1H-pyridin-2-one
CID 133124782
4-(4-methylphenyl)-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide
CID 117005448
1-[(4aS,7aR)-1-(3-methylthiophene-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one
CID 70758057
1-[(4aR,7aS)-1-(4-ethylbenzoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one
CID 133111055
1-[(4aS,7aR)-1-(3-hydroxypyridine-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one
CID 70740681

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one (CID 124896163) is 1-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCN[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of 1-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one?
The InChIKey is BJHDOGRBNBLDSN-BDAKNGLRSA-N. The full InChI is InChI=1S/C10H18N2O3S/c1-7(2)10(13)12-4-3-11-8-5-16(14,15)6-9(8)12/h7-9,11H,3-6H2,1-2H3/t8-,9+/m1/s1.
What are the key properties of 1-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one?
1-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one has a molecular weight of 246.33 g/mol, XLogP of -0.76, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one is sourced from PubChem (CID 124896163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).