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

C13H20N4O5S2 — CID 133118073

IUPAC[(4aR,7aS)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-(1-ethylpyrazol-3-yl)methanone
SMILESCCn1ccc(C(=O)N2CCN(S(C)(=O)=O)[C@H]3CS(=O)(=O)C[C@H]32)n1
InChIInChI=1S/C13H20N4O5S2/c1-3-15-5-4-10(14-15)13(18)16-6-7-17(23(2,19)20)12-9-24(21,22)8-11(12)16/h4-5,11-12H,3,6-9H2,1-2H3/t11-,12+/m1/s1
InChIKeyGLXQUVBXORPJJB-NEPJUHHUSA-N
MW376.46 g/mol
LogP-1.21
Rot. Bonds3

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

[(4aR,7aS)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-(1-ethylpyrazol-3-yl)methanone (PubChem CID 133118073) has the molecular formula C13H20N4O5S2 and a molecular weight of 376.46 g/mol. Its IUPAC name is [(4aR,7aS)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-(1-ethylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(4aR,7aS)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-(1-ethylpyrazol-3-yl)methanone
PubChem CID133118073
Molecular FormulaC13H20N4O5S2
Molecular Weight376.46 g/mol
Exact Mass376.09
IUPAC Name[(4aR,7aS)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-(1-ethylpyrazol-3-yl)methanone
SMILESCCn1ccc(C(=O)N2CCN(S(C)(=O)=O)[C@H]3CS(=O)(=O)C[C@H]32)n1
InChIInChI=1S/C13H20N4O5S2/c1-3-15-5-4-10(14-15)13(18)16-6-7-17(23(2,19)20)12-9-24(21,22)8-11(12)16/h4-5,11-12H,3,6-9H2,1-2H3/t11-,12+/m1/s1
InChIKeyGLXQUVBXORPJJB-NEPJUHHUSA-N
XLogP-1.21
TPSA109.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 5-1.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of [(4aR,7aS)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-(1-ethylpyrazol-3-yl)methanone?
The IUPAC name of [(4aR,7aS)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-(1-ethylpyrazol-3-yl)methanone (CID 133118073) is [(4aR,7aS)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-(1-ethylpyrazol-3-yl)methanone.
What is the SMILES notation for [(4aR,7aS)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-(1-ethylpyrazol-3-yl)methanone?
The canonical SMILES for [(4aR,7aS)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-(1-ethylpyrazol-3-yl)methanone is CCn1ccc(C(=O)N2CCN(S(C)(=O)=O)[C@H]3CS(=O)(=O)C[C@H]32)n1.
What is the InChIKey of [(4aR,7aS)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-(1-ethylpyrazol-3-yl)methanone?
The InChIKey is GLXQUVBXORPJJB-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H20N4O5S2/c1-3-15-5-4-10(14-15)13(18)16-6-7-17(23(2,19)20)12-9-24(21,22)8-11(12)16/h4-5,11-12H,3,6-9H2,1-2H3/t11-,12+/m1/s1.
What are the key properties of [(4aR,7aS)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-(1-ethylpyrazol-3-yl)methanone?
[(4aR,7aS)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-(1-ethylpyrazol-3-yl)methanone has a molecular weight of 376.46 g/mol, XLogP of -1.21, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7aS)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-(1-ethylpyrazol-3-yl)methanone is sourced from PubChem (CID 133118073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).