1-[(4aR,7aS)-6,6-dioxo-1-[(E)-3-phenylprop-2-enyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one

C19H26N2O3S — CID 133115709

IUPAC1-[(4aR,7aS)-6,6-dioxo-1-[(E)-3-phenylprop-2-enyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCN(C/C=C/c2ccccc2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C19H26N2O3S/c1-15(2)19(22)21-12-11-20(17-13-25(23,24)14-18(17)21)10-6-9-16-7-4-3-5-8-16/h3-9,15,17-18H,10-14H2,1-2H3/b9-6+/t17-,18+/m1/s1
InChIKeyQHOFPSQTGVYNQE-LJFWHQRKSA-N
MW362.50 g/mol
LogP1.67
Rot. Bonds4

About 1-[(4aR,7aS)-6,6-dioxo-1-[(E)-3-phenylprop-2-enyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one

1-[(4aR,7aS)-6,6-dioxo-1-[(E)-3-phenylprop-2-enyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one (PubChem CID 133115709) has the molecular formula C19H26N2O3S and a molecular weight of 362.50 g/mol. Its IUPAC name is 1-[(4aR,7aS)-6,6-dioxo-1-[(E)-3-phenylprop-2-enyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(4aR,7aS)-6,6-dioxo-1-[(E)-3-phenylprop-2-enyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one
PubChem CID133115709
Molecular FormulaC19H26N2O3S
Molecular Weight362.50 g/mol
Exact Mass362.17
IUPAC Name1-[(4aR,7aS)-6,6-dioxo-1-[(E)-3-phenylprop-2-enyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCN(C/C=C/c2ccccc2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C19H26N2O3S/c1-15(2)19(22)21-12-11-20(17-13-25(23,24)14-18(17)21)10-6-9-16-7-4-3-5-8-16/h3-9,15,17-18H,10-14H2,1-2H3/b9-6+/t17-,18+/m1/s1
InChIKeyQHOFPSQTGVYNQE-LJFWHQRKSA-N
XLogP1.67
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(4aR,7aS)-6,6-dioxo-1-[(E)-3-phenylprop-2-enyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,7aS)-6,6-dioxo-1-[(E)-3-phenylprop-2-enyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(4aR,7aS)-6,6-dioxo-1-[(E)-3-phenylprop-2-enyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one (CID 133115709) is 1-[(4aR,7aS)-6,6-dioxo-1-[(E)-3-phenylprop-2-enyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(4aR,7aS)-6,6-dioxo-1-[(E)-3-phenylprop-2-enyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(4aR,7aS)-6,6-dioxo-1-[(E)-3-phenylprop-2-enyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCN(C/C=C/c2ccccc2)[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of 1-[(4aR,7aS)-6,6-dioxo-1-[(E)-3-phenylprop-2-enyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one?
The InChIKey is QHOFPSQTGVYNQE-LJFWHQRKSA-N. The full InChI is InChI=1S/C19H26N2O3S/c1-15(2)19(22)21-12-11-20(17-13-25(23,24)14-18(17)21)10-6-9-16-7-4-3-5-8-16/h3-9,15,17-18H,10-14H2,1-2H3/b9-6+/t17-,18+/m1/s1.
What are the key properties of 1-[(4aR,7aS)-6,6-dioxo-1-[(E)-3-phenylprop-2-enyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one?
1-[(4aR,7aS)-6,6-dioxo-1-[(E)-3-phenylprop-2-enyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one has a molecular weight of 362.50 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,7aS)-6,6-dioxo-1-[(E)-3-phenylprop-2-enyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one is sourced from PubChem (CID 133115709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).