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

C12H16N2O6S2 — CID 70751748

IUPAC[(4aS,7aR)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-(furan-2-yl)methanone
SMILESCS(=O)(=O)N1CCN(C(=O)c2ccco2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C12H16N2O6S2/c1-21(16,17)14-5-4-13(12(15)11-3-2-6-20-11)9-7-22(18,19)8-10(9)14/h2-3,6,9-10H,4-5,7-8H2,1H3/t9-,10+/m0/s1
InChIKeyDZDRJAUUESAQAX-VHSXEESVSA-N
MW348.40 g/mol
LogP-0.84
Rot. Bonds2

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

[(4aS,7aR)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-(furan-2-yl)methanone (PubChem CID 70751748) has the molecular formula C12H16N2O6S2 and a molecular weight of 348.40 g/mol. Its IUPAC name is [(4aS,7aR)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[(4aS,7aR)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-(furan-2-yl)methanone
PubChem CID70751748
Molecular FormulaC12H16N2O6S2
Molecular Weight348.40 g/mol
Exact Mass348.04
IUPAC Name[(4aS,7aR)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-(furan-2-yl)methanone
SMILESCS(=O)(=O)N1CCN(C(=O)c2ccco2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C12H16N2O6S2/c1-21(16,17)14-5-4-13(12(15)11-3-2-6-20-11)9-7-22(18,19)8-10(9)14/h2-3,6,9-10H,4-5,7-8H2,1H3/t9-,10+/m0/s1
InChIKeyDZDRJAUUESAQAX-VHSXEESVSA-N
XLogP-0.84
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 5-0.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of [(4aS,7aR)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [(4aS,7aR)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-(furan-2-yl)methanone (CID 70751748) is [(4aS,7aR)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [(4aS,7aR)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [(4aS,7aR)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-(furan-2-yl)methanone is CS(=O)(=O)N1CCN(C(=O)c2ccco2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of [(4aS,7aR)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-(furan-2-yl)methanone?
The InChIKey is DZDRJAUUESAQAX-VHSXEESVSA-N. The full InChI is InChI=1S/C12H16N2O6S2/c1-21(16,17)14-5-4-13(12(15)11-3-2-6-20-11)9-7-22(18,19)8-10(9)14/h2-3,6,9-10H,4-5,7-8H2,1H3/t9-,10+/m0/s1.
What are the key properties of [(4aS,7aR)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-(furan-2-yl)methanone?
[(4aS,7aR)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-(furan-2-yl)methanone has a molecular weight of 348.40 g/mol, XLogP of -0.84, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7aR)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 70751748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).