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

C14H20N4O4S — CID 70756669

IUPAC1-[(4aS,7aR)-6,6-dioxo-1-(1H-pyrazole-5-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCN(C(=O)c2ccn[nH]2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C14H20N4O4S/c1-9(2)13(19)17-5-6-18(14(20)10-3-4-15-16-10)12-8-23(21,22)7-11(12)17/h3-4,9,11-12H,5-8H2,1-2H3,(H,15,16)/t11-,12+/m1/s1
InChIKeyCCNYGOPDVQCWEJ-NEPJUHHUSA-N
MW340.41 g/mol
LogP-0.48
Rot. Bonds2

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

1-[(4aS,7aR)-6,6-dioxo-1-(1H-pyrazole-5-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one (PubChem CID 70756669) has the molecular formula C14H20N4O4S and a molecular weight of 340.41 g/mol. Its IUPAC name is 1-[(4aS,7aR)-6,6-dioxo-1-(1H-pyrazole-5-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(4aS,7aR)-6,6-dioxo-1-(1H-pyrazole-5-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one
PubChem CID70756669
Molecular FormulaC14H20N4O4S
Molecular Weight340.41 g/mol
Exact Mass340.12
IUPAC Name1-[(4aS,7aR)-6,6-dioxo-1-(1H-pyrazole-5-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCN(C(=O)c2ccn[nH]2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C14H20N4O4S/c1-9(2)13(19)17-5-6-18(14(20)10-3-4-15-16-10)12-8-23(21,22)7-11(12)17/h3-4,9,11-12H,5-8H2,1-2H3,(H,15,16)/t11-,12+/m1/s1
InChIKeyCCNYGOPDVQCWEJ-NEPJUHHUSA-N
XLogP-0.48
TPSA103.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,7aR)-6,6-dioxo-1-(1H-pyrazole-5-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(4aS,7aR)-6,6-dioxo-1-(1H-pyrazole-5-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one (CID 70756669) is 1-[(4aS,7aR)-6,6-dioxo-1-(1H-pyrazole-5-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(4aS,7aR)-6,6-dioxo-1-(1H-pyrazole-5-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(4aS,7aR)-6,6-dioxo-1-(1H-pyrazole-5-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCN(C(=O)c2ccn[nH]2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of 1-[(4aS,7aR)-6,6-dioxo-1-(1H-pyrazole-5-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one?
The InChIKey is CCNYGOPDVQCWEJ-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H20N4O4S/c1-9(2)13(19)17-5-6-18(14(20)10-3-4-15-16-10)12-8-23(21,22)7-11(12)17/h3-4,9,11-12H,5-8H2,1-2H3,(H,15,16)/t11-,12+/m1/s1.
What are the key properties of 1-[(4aS,7aR)-6,6-dioxo-1-(1H-pyrazole-5-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one?
1-[(4aS,7aR)-6,6-dioxo-1-(1H-pyrazole-5-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one has a molecular weight of 340.41 g/mol, XLogP of -0.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,7aR)-6,6-dioxo-1-(1H-pyrazole-5-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one is sourced from PubChem (CID 70756669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).