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

C12H16N4O4S — CID 133117911

IUPAC1-[(4aS,7aR)-6,6-dioxo-4-(1H-pyrazole-5-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2ccn[nH]2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C12H16N4O4S/c1-8(17)15-4-5-16(12(18)9-2-3-13-14-9)11-7-21(19,20)6-10(11)15/h2-3,10-11H,4-7H2,1H3,(H,13,14)/t10-,11+/m0/s1
InChIKeyPZPADHFFGCRNGS-WDEREUQCSA-N
MW312.35 g/mol
LogP-1.12
Rot. Bonds1

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

1-[(4aS,7aR)-6,6-dioxo-4-(1H-pyrazole-5-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]ethanone (PubChem CID 133117911) has the molecular formula C12H16N4O4S and a molecular weight of 312.35 g/mol. Its IUPAC name is 1-[(4aS,7aR)-6,6-dioxo-4-(1H-pyrazole-5-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(4aS,7aR)-6,6-dioxo-4-(1H-pyrazole-5-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]ethanone
PubChem CID133117911
Molecular FormulaC12H16N4O4S
Molecular Weight312.35 g/mol
Exact Mass312.09
IUPAC Name1-[(4aS,7aR)-6,6-dioxo-4-(1H-pyrazole-5-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2ccn[nH]2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C12H16N4O4S/c1-8(17)15-4-5-16(12(18)9-2-3-13-14-9)11-7-21(19,20)6-10(11)15/h2-3,10-11H,4-7H2,1H3,(H,13,14)/t10-,11+/m0/s1
InChIKeyPZPADHFFGCRNGS-WDEREUQCSA-N
XLogP-1.12
TPSA103.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 5-1.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,7aR)-6,6-dioxo-4-(1H-pyrazole-5-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]ethanone?
The IUPAC name of 1-[(4aS,7aR)-6,6-dioxo-4-(1H-pyrazole-5-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]ethanone (CID 133117911) is 1-[(4aS,7aR)-6,6-dioxo-4-(1H-pyrazole-5-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]ethanone.
What is the SMILES notation for 1-[(4aS,7aR)-6,6-dioxo-4-(1H-pyrazole-5-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]ethanone?
The canonical SMILES for 1-[(4aS,7aR)-6,6-dioxo-4-(1H-pyrazole-5-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]ethanone is CC(=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-4-(1H-pyrazole-5-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]ethanone?
The InChIKey is PZPADHFFGCRNGS-WDEREUQCSA-N. The full InChI is InChI=1S/C12H16N4O4S/c1-8(17)15-4-5-16(12(18)9-2-3-13-14-9)11-7-21(19,20)6-10(11)15/h2-3,10-11H,4-7H2,1H3,(H,13,14)/t10-,11+/m0/s1.
What are the key properties of 1-[(4aS,7aR)-6,6-dioxo-4-(1H-pyrazole-5-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]ethanone?
1-[(4aS,7aR)-6,6-dioxo-4-(1H-pyrazole-5-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]ethanone has a molecular weight of 312.35 g/mol, XLogP of -1.12, 1 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-4-(1H-pyrazole-5-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]ethanone is sourced from PubChem (CID 133117911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).