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

C14H22N4O5S2 — CID 72901329

IUPAC1-[(4aS,7aR)-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCN(Cc2nc(CSC)no2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C14H22N4O5S2/c1-22-6-14(19)18-4-3-17(10-8-25(20,21)9-11(10)18)5-13-15-12(7-24-2)16-23-13/h10-11H,3-9H2,1-2H3/t10-,11+/m0/s1
InChIKeyWCFUWXZNMFWNLA-WDEREUQCSA-N
MW390.49 g/mol
LogP-0.61
Rot. Bonds6

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

1-[(4aS,7aR)-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone (PubChem CID 72901329) has the molecular formula C14H22N4O5S2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 1-[(4aS,7aR)-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[(4aS,7aR)-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone
PubChem CID72901329
Molecular FormulaC14H22N4O5S2
Molecular Weight390.49 g/mol
Exact Mass390.10
IUPAC Name1-[(4aS,7aR)-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCN(Cc2nc(CSC)no2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C14H22N4O5S2/c1-22-6-14(19)18-4-3-17(10-8-25(20,21)9-11(10)18)5-13-15-12(7-24-2)16-23-13/h10-11H,3-9H2,1-2H3/t10-,11+/m0/s1
InChIKeyWCFUWXZNMFWNLA-WDEREUQCSA-N
XLogP-0.61
TPSA105.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 5-0.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,7aR)-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone?
The IUPAC name of 1-[(4aS,7aR)-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone (CID 72901329) is 1-[(4aS,7aR)-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[(4aS,7aR)-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone?
The canonical SMILES for 1-[(4aS,7aR)-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone is COCC(=O)N1CCN(Cc2nc(CSC)no2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of 1-[(4aS,7aR)-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone?
The InChIKey is WCFUWXZNMFWNLA-WDEREUQCSA-N. The full InChI is InChI=1S/C14H22N4O5S2/c1-22-6-14(19)18-4-3-17(10-8-25(20,21)9-11(10)18)5-13-15-12(7-24-2)16-23-13/h10-11H,3-9H2,1-2H3/t10-,11+/m0/s1.
What are the key properties of 1-[(4aS,7aR)-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone?
1-[(4aS,7aR)-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone has a molecular weight of 390.49 g/mol, XLogP of -0.61, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,7aR)-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone is sourced from PubChem (CID 72901329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).