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

C16H29N3O5S — CID 133118358

IUPAC2-[(4aS,7aR)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone
SMILESC[C@@H]1CN(C(=O)CN2CCN(CCO)[C@H]3CS(=O)(=O)C[C@H]32)C[C@H](C)O1
InChIInChI=1S/C16H29N3O5S/c1-12-7-19(8-13(2)24-12)16(21)9-18-4-3-17(5-6-20)14-10-25(22,23)11-15(14)18/h12-15,20H,3-11H2,1-2H3/t12-,13+,14-,15+/m0/s1
InChIKeyYSSLHOQTXYMQBF-LJISPDSOSA-N
MW375.49 g/mol
LogP-1.60
Rot. Bonds4

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

2-[(4aS,7aR)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone (PubChem CID 133118358) has the molecular formula C16H29N3O5S and a molecular weight of 375.49 g/mol. Its IUPAC name is 2-[(4aS,7aR)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone.

Molecular Properties

Compound Name2-[(4aS,7aR)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone
PubChem CID133118358
Molecular FormulaC16H29N3O5S
Molecular Weight375.49 g/mol
Exact Mass375.18
IUPAC Name2-[(4aS,7aR)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone
SMILESC[C@@H]1CN(C(=O)CN2CCN(CCO)[C@H]3CS(=O)(=O)C[C@H]32)C[C@H](C)O1
InChIInChI=1S/C16H29N3O5S/c1-12-7-19(8-13(2)24-12)16(21)9-18-4-3-17(5-6-20)14-10-25(22,23)11-15(14)18/h12-15,20H,3-11H2,1-2H3/t12-,13+,14-,15+/m0/s1
InChIKeyYSSLHOQTXYMQBF-LJISPDSOSA-N
XLogP-1.60
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 5-1.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-1-piperidin-1-ylethanone
CID 78087862
2-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 122558292
2-[(2S)-2-[(2R)-1-acetylpyrrolidin-2-yl]pyrrolidin-1-yl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 129426736
1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102785966
2-(1-ethylpiperidin-4-yl)-1-[1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]ethanone
CID 156604478
1-(2,6-dimethylmorpholin-4-yl)-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 60768713
1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-ethoxyethanone
CID 2163030
1-(2,6-dimethylmorpholin-4-yl)-2-(3-hydroxyazetidin-1-yl)ethanone
CID 63282275
2-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 61234450
1-[(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(4-hydroxyphenyl)propan-1-one
CID 72854191
2-(4-aminopiperidin-1-yl)-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 43556595
1-(2,6-dimethylmorpholin-4-yl)-2-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]ethanone
CID 102935864

Frequently Asked Questions

What is the IUPAC name of 2-[(4aS,7aR)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone?
The IUPAC name of 2-[(4aS,7aR)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone (CID 133118358) is 2-[(4aS,7aR)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone.
What is the SMILES notation for 2-[(4aS,7aR)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone?
The canonical SMILES for 2-[(4aS,7aR)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone is C[C@@H]1CN(C(=O)CN2CCN(CCO)[C@H]3CS(=O)(=O)C[C@H]32)C[C@H](C)O1.
What is the InChIKey of 2-[(4aS,7aR)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone?
The InChIKey is YSSLHOQTXYMQBF-LJISPDSOSA-N. The full InChI is InChI=1S/C16H29N3O5S/c1-12-7-19(8-13(2)24-12)16(21)9-18-4-3-17(5-6-20)14-10-25(22,23)11-15(14)18/h12-15,20H,3-11H2,1-2H3/t12-,13+,14-,15+/m0/s1.
What are the key properties of 2-[(4aS,7aR)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone?
2-[(4aS,7aR)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone has a molecular weight of 375.49 g/mol, XLogP of -1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aS,7aR)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone is sourced from PubChem (CID 133118358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).