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

C15H20N2O4S — CID 70731539

IUPAC1-[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(2-hydroxyphenyl)ethanone
SMILESCN1CCN(C(=O)Cc2ccccc2O)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C15H20N2O4S/c1-16-6-7-17(13-10-22(20,21)9-12(13)16)15(19)8-11-4-2-3-5-14(11)18/h2-5,12-13,18H,6-10H2,1H3/t12-,13+/m1/s1
InChIKeyGIVOIADTAVUVGC-OLZOCXBDSA-N
MW324.40 g/mol
LogP-0.13
Rot. Bonds2

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

1-[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(2-hydroxyphenyl)ethanone (PubChem CID 70731539) has the molecular formula C15H20N2O4S and a molecular weight of 324.40 g/mol. Its IUPAC name is 1-[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(2-hydroxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(2-hydroxyphenyl)ethanone
PubChem CID70731539
Molecular FormulaC15H20N2O4S
Molecular Weight324.40 g/mol
Exact Mass324.11
IUPAC Name1-[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(2-hydroxyphenyl)ethanone
SMILESCN1CCN(C(=O)Cc2ccccc2O)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C15H20N2O4S/c1-16-6-7-17(13-10-22(20,21)9-12(13)16)15(19)8-11-4-2-3-5-14(11)18/h2-5,12-13,18H,6-10H2,1H3/t12-,13+/m1/s1
InChIKeyGIVOIADTAVUVGC-OLZOCXBDSA-N
XLogP-0.13
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(2-hydroxyphenyl)ethanone?
The IUPAC name of 1-[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(2-hydroxyphenyl)ethanone (CID 70731539) is 1-[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(2-hydroxyphenyl)ethanone.
What is the SMILES notation for 1-[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(2-hydroxyphenyl)ethanone?
The canonical SMILES for 1-[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(2-hydroxyphenyl)ethanone is CN1CCN(C(=O)Cc2ccccc2O)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of 1-[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(2-hydroxyphenyl)ethanone?
The InChIKey is GIVOIADTAVUVGC-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H20N2O4S/c1-16-6-7-17(13-10-22(20,21)9-12(13)16)15(19)8-11-4-2-3-5-14(11)18/h2-5,12-13,18H,6-10H2,1H3/t12-,13+/m1/s1.
What are the key properties of 1-[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(2-hydroxyphenyl)ethanone?
1-[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(2-hydroxyphenyl)ethanone has a molecular weight of 324.40 g/mol, XLogP of -0.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(2-hydroxyphenyl)ethanone is sourced from PubChem (CID 70731539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).