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

C10H18N2O3S — CID 178199515

IUPAC1-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]butan-1-one
SMILESCCCC(=O)N1CCN[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C10H18N2O3S/c1-2-3-10(13)12-5-4-11-8-6-16(14,15)7-9(8)12/h8-9,11H,2-7H2,1H3/t8-,9+/m0/s1
InChIKeyWYRBEPJIQUIUGT-DTWKUNHWSA-N
MW246.33 g/mol
LogP-0.62
Rot. Bonds2

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

1-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]butan-1-one (PubChem CID 178199515) has the molecular formula C10H18N2O3S and a molecular weight of 246.33 g/mol. Its IUPAC name is 1-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]butan-1-one.

Molecular Properties

Compound Name1-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]butan-1-one
PubChem CID178199515
Molecular FormulaC10H18N2O3S
Molecular Weight246.33 g/mol
Exact Mass246.10
IUPAC Name1-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]butan-1-one
SMILESCCCC(=O)N1CCN[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C10H18N2O3S/c1-2-3-10(13)12-5-4-11-8-6-16(14,15)7-9(8)12/h8-9,11H,2-7H2,1H3/t8-,9+/m0/s1
InChIKeyWYRBEPJIQUIUGT-DTWKUNHWSA-N
XLogP-0.62
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 5-0.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]butan-1-one?
The IUPAC name of 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) is 1-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]butan-1-one.
What is the SMILES notation for 1-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]butan-1-one?
The canonical SMILES for 1-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]butan-1-one is CCCC(=O)N1CCN[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of 1-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]butan-1-one?
The InChIKey is WYRBEPJIQUIUGT-DTWKUNHWSA-N. The full InChI is InChI=1S/C10H18N2O3S/c1-2-3-10(13)12-5-4-11-8-6-16(14,15)7-9(8)12/h8-9,11H,2-7H2,1H3/t8-,9+/m0/s1.
What are the key properties of 1-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]butan-1-one?
1-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]butan-1-one has a molecular weight of 246.33 g/mol, XLogP of -0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]butan-1-one is sourced from PubChem (CID 178199515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).