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

C16H22N2O3S — CID 133114430

IUPAC1-[(4aR,7aS)-6,6-dioxo-1-(2-phenylethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]ethanone
SMILESCC(=O)N1CCN(CCc2ccccc2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C16H22N2O3S/c1-13(19)18-10-9-17(8-7-14-5-3-2-4-6-14)15-11-22(20,21)12-16(15)18/h2-6,15-16H,7-12H2,1H3/t15-,16+/m1/s1
InChIKeyRMLTZRPDKKPVIS-CVEARBPZSA-N
MW322.43 g/mol
LogP0.56
Rot. Bonds3

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

1-[(4aR,7aS)-6,6-dioxo-1-(2-phenylethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]ethanone (PubChem CID 133114430) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is 1-[(4aR,7aS)-6,6-dioxo-1-(2-phenylethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]ethanone.

Molecular Properties

Compound Name1-[(4aR,7aS)-6,6-dioxo-1-(2-phenylethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]ethanone
PubChem CID133114430
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Name1-[(4aR,7aS)-6,6-dioxo-1-(2-phenylethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]ethanone
SMILESCC(=O)N1CCN(CCc2ccccc2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C16H22N2O3S/c1-13(19)18-10-9-17(8-7-14-5-3-2-4-6-14)15-11-22(20,21)12-16(15)18/h2-6,15-16H,7-12H2,1H3/t15-,16+/m1/s1
InChIKeyRMLTZRPDKKPVIS-CVEARBPZSA-N
XLogP0.56
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,7aS)-6,6-dioxo-1-(2-phenylethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]ethanone?
The IUPAC name of 1-[(4aR,7aS)-6,6-dioxo-1-(2-phenylethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]ethanone (CID 133114430) is 1-[(4aR,7aS)-6,6-dioxo-1-(2-phenylethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]ethanone.
What is the SMILES notation for 1-[(4aR,7aS)-6,6-dioxo-1-(2-phenylethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]ethanone?
The canonical SMILES for 1-[(4aR,7aS)-6,6-dioxo-1-(2-phenylethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]ethanone is CC(=O)N1CCN(CCc2ccccc2)[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of 1-[(4aR,7aS)-6,6-dioxo-1-(2-phenylethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]ethanone?
The InChIKey is RMLTZRPDKKPVIS-CVEARBPZSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-13(19)18-10-9-17(8-7-14-5-3-2-4-6-14)15-11-22(20,21)12-16(15)18/h2-6,15-16H,7-12H2,1H3/t15-,16+/m1/s1.
What are the key properties of 1-[(4aR,7aS)-6,6-dioxo-1-(2-phenylethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]ethanone?
1-[(4aR,7aS)-6,6-dioxo-1-(2-phenylethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]ethanone has a molecular weight of 322.43 g/mol, XLogP of 0.56, 3 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-(2-phenylethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]ethanone is sourced from PubChem (CID 133114430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).