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

C13H18N4O4S — CID 70768706

IUPAC1-[(4aR,7aS)-6,6-dioxo-4-(1H-pyrazole-5-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(C(=O)c2ccn[nH]2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C13H18N4O4S/c1-2-12(18)16-5-6-17(13(19)9-3-4-14-15-9)11-8-22(20,21)7-10(11)16/h3-4,10-11H,2,5-8H2,1H3,(H,14,15)/t10-,11+/m1/s1
InChIKeyVQJAYZBJHJPTMX-MNOVXSKESA-N
MW326.38 g/mol
LogP-0.73
Rot. Bonds2

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

1-[(4aR,7aS)-6,6-dioxo-4-(1H-pyrazole-5-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one (PubChem CID 70768706) has the molecular formula C13H18N4O4S and a molecular weight of 326.38 g/mol. Its IUPAC name is 1-[(4aR,7aS)-6,6-dioxo-4-(1H-pyrazole-5-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(4aR,7aS)-6,6-dioxo-4-(1H-pyrazole-5-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one
PubChem CID70768706
Molecular FormulaC13H18N4O4S
Molecular Weight326.38 g/mol
Exact Mass326.10
IUPAC Name1-[(4aR,7aS)-6,6-dioxo-4-(1H-pyrazole-5-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(C(=O)c2ccn[nH]2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C13H18N4O4S/c1-2-12(18)16-5-6-17(13(19)9-3-4-14-15-9)11-8-22(20,21)7-10(11)16/h3-4,10-11H,2,5-8H2,1H3,(H,14,15)/t10-,11+/m1/s1
InChIKeyVQJAYZBJHJPTMX-MNOVXSKESA-N
XLogP-0.73
TPSA103.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 5-0.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,7aS)-6,6-dioxo-4-(1H-pyrazole-5-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one?
The IUPAC name of 1-[(4aR,7aS)-6,6-dioxo-4-(1H-pyrazole-5-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one (CID 70768706) is 1-[(4aR,7aS)-6,6-dioxo-4-(1H-pyrazole-5-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(4aR,7aS)-6,6-dioxo-4-(1H-pyrazole-5-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one?
The canonical SMILES for 1-[(4aR,7aS)-6,6-dioxo-4-(1H-pyrazole-5-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one is CCC(=O)N1CCN(C(=O)c2ccn[nH]2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of 1-[(4aR,7aS)-6,6-dioxo-4-(1H-pyrazole-5-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one?
The InChIKey is VQJAYZBJHJPTMX-MNOVXSKESA-N. The full InChI is InChI=1S/C13H18N4O4S/c1-2-12(18)16-5-6-17(13(19)9-3-4-14-15-9)11-8-22(20,21)7-10(11)16/h3-4,10-11H,2,5-8H2,1H3,(H,14,15)/t10-,11+/m1/s1.
What are the key properties of 1-[(4aR,7aS)-6,6-dioxo-4-(1H-pyrazole-5-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one?
1-[(4aR,7aS)-6,6-dioxo-4-(1H-pyrazole-5-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one has a molecular weight of 326.38 g/mol, XLogP of -0.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,7aS)-6,6-dioxo-4-(1H-pyrazole-5-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one is sourced from PubChem (CID 70768706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).