1-[(4aS,7aR)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-butoxyethanone

C16H24N4O4S — CID 164640903

IUPAC1-[(4aS,7aR)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-butoxyethanone
SMILESCCCCOCC(=O)N1CCN(c2ncccn2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C16H24N4O4S/c1-2-3-9-24-10-15(21)19-7-8-20(16-17-5-4-6-18-16)14-12-25(22,23)11-13(14)19/h4-6,13-14H,2-3,7-12H2,1H3/t13-,14+/m1/s1
InChIKeySTCBBYHRKSXKHN-KGLIPLIRSA-N
MW368.46 g/mol
LogP0.11
Rot. Bonds6

About 1-[(4aS,7aR)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-butoxyethanone

1-[(4aS,7aR)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-butoxyethanone (PubChem CID 164640903) has the molecular formula C16H24N4O4S and a molecular weight of 368.46 g/mol. Its IUPAC name is 1-[(4aS,7aR)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-butoxyethanone.

Molecular Properties

Compound Name1-[(4aS,7aR)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-butoxyethanone
PubChem CID164640903
Molecular FormulaC16H24N4O4S
Molecular Weight368.46 g/mol
Exact Mass368.15
IUPAC Name1-[(4aS,7aR)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-butoxyethanone
SMILESCCCCOCC(=O)N1CCN(c2ncccn2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C16H24N4O4S/c1-2-3-9-24-10-15(21)19-7-8-20(16-17-5-4-6-18-16)14-12-25(22,23)11-13(14)19/h4-6,13-14H,2-3,7-12H2,1H3/t13-,14+/m1/s1
InChIKeySTCBBYHRKSXKHN-KGLIPLIRSA-N
XLogP0.11
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,7aR)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-butoxyethanone?
The IUPAC name of 1-[(4aS,7aR)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-butoxyethanone (CID 164640903) is 1-[(4aS,7aR)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-butoxyethanone.
What is the SMILES notation for 1-[(4aS,7aR)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-butoxyethanone?
The canonical SMILES for 1-[(4aS,7aR)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-butoxyethanone is CCCCOCC(=O)N1CCN(c2ncccn2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of 1-[(4aS,7aR)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-butoxyethanone?
The InChIKey is STCBBYHRKSXKHN-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H24N4O4S/c1-2-3-9-24-10-15(21)19-7-8-20(16-17-5-4-6-18-16)14-12-25(22,23)11-13(14)19/h4-6,13-14H,2-3,7-12H2,1H3/t13-,14+/m1/s1.
What are the key properties of 1-[(4aS,7aR)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-butoxyethanone?
1-[(4aS,7aR)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-butoxyethanone has a molecular weight of 368.46 g/mol, XLogP of 0.11, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,7aR)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-butoxyethanone is sourced from PubChem (CID 164640903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).