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

C15H20N2O6S — CID 70705671

IUPAC1-[(4aR,7aS)-4-(5-methoxyfuran-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(C(=O)c2ccc(OC)o2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C15H20N2O6S/c1-3-13(18)16-6-7-17(11-9-24(20,21)8-10(11)16)15(19)12-4-5-14(22-2)23-12/h4-5,10-11H,3,6-9H2,1-2H3/t10-,11+/m1/s1
InChIKeyARKDENJKUDHAJK-MNOVXSKESA-N
MW356.40 g/mol
LogP0.15
Rot. Bonds3

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

1-[(4aR,7aS)-4-(5-methoxyfuran-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one (PubChem CID 70705671) has the molecular formula C15H20N2O6S and a molecular weight of 356.40 g/mol. Its IUPAC name is 1-[(4aR,7aS)-4-(5-methoxyfuran-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(4aR,7aS)-4-(5-methoxyfuran-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one
PubChem CID70705671
Molecular FormulaC15H20N2O6S
Molecular Weight356.40 g/mol
Exact Mass356.10
IUPAC Name1-[(4aR,7aS)-4-(5-methoxyfuran-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(C(=O)c2ccc(OC)o2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C15H20N2O6S/c1-3-13(18)16-6-7-17(11-9-24(20,21)8-10(11)16)15(19)12-4-5-14(22-2)23-12/h4-5,10-11H,3,6-9H2,1-2H3/t10-,11+/m1/s1
InChIKeyARKDENJKUDHAJK-MNOVXSKESA-N
XLogP0.15
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(4aR,7aS)-4-(5-methoxyfuran-2-carbonyl)-6,6-dioxo-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)-4-(5-methoxyfuran-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one?
The IUPAC name of 1-[(4aR,7aS)-4-(5-methoxyfuran-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one (CID 70705671) is 1-[(4aR,7aS)-4-(5-methoxyfuran-2-carbonyl)-6,6-dioxo-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)-4-(5-methoxyfuran-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one?
The canonical SMILES for 1-[(4aR,7aS)-4-(5-methoxyfuran-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one is CCC(=O)N1CCN(C(=O)c2ccc(OC)o2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of 1-[(4aR,7aS)-4-(5-methoxyfuran-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one?
The InChIKey is ARKDENJKUDHAJK-MNOVXSKESA-N. The full InChI is InChI=1S/C15H20N2O6S/c1-3-13(18)16-6-7-17(11-9-24(20,21)8-10(11)16)15(19)12-4-5-14(22-2)23-12/h4-5,10-11H,3,6-9H2,1-2H3/t10-,11+/m1/s1.
What are the key properties of 1-[(4aR,7aS)-4-(5-methoxyfuran-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one?
1-[(4aR,7aS)-4-(5-methoxyfuran-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one has a molecular weight of 356.40 g/mol, XLogP of 0.15, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,7aS)-4-(5-methoxyfuran-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one is sourced from PubChem (CID 70705671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).