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

C13H20N4O4S2 — CID 133133783

IUPAC1-[(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
SMILESCCc1nnc(SCC(=O)N2CCN(C)[C@H]3CS(=O)(=O)C[C@H]32)o1
InChIInChI=1S/C13H20N4O4S2/c1-3-11-14-15-13(21-11)22-6-12(18)17-5-4-16(2)9-7-23(19,20)8-10(9)17/h9-10H,3-8H2,1-2H3/t9-,10+/m0/s1
InChIKeyVPUZGIHKQMZVNJ-VHSXEESVSA-N
MW360.46 g/mol
LogP-0.34
Rot. Bonds4

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

1-[(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone (PubChem CID 133133783) has the molecular formula C13H20N4O4S2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 1-[(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
PubChem CID133133783
Molecular FormulaC13H20N4O4S2
Molecular Weight360.46 g/mol
Exact Mass360.09
IUPAC Name1-[(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
SMILESCCc1nnc(SCC(=O)N2CCN(C)[C@H]3CS(=O)(=O)C[C@H]32)o1
InChIInChI=1S/C13H20N4O4S2/c1-3-11-14-15-13(21-11)22-6-12(18)17-5-4-16(2)9-7-23(19,20)8-10(9)17/h9-10H,3-8H2,1-2H3/t9-,10+/m0/s1
InChIKeyVPUZGIHKQMZVNJ-VHSXEESVSA-N
XLogP-0.34
TPSA96.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 5-0.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone 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-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone?
The IUPAC name of 1-[(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone (CID 133133783) is 1-[(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone is CCc1nnc(SCC(=O)N2CCN(C)[C@H]3CS(=O)(=O)C[C@H]32)o1.
What is the InChIKey of 1-[(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone?
The InChIKey is VPUZGIHKQMZVNJ-VHSXEESVSA-N. The full InChI is InChI=1S/C13H20N4O4S2/c1-3-11-14-15-13(21-11)22-6-12(18)17-5-4-16(2)9-7-23(19,20)8-10(9)17/h9-10H,3-8H2,1-2H3/t9-,10+/m0/s1.
What are the key properties of 1-[(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone?
1-[(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone has a molecular weight of 360.46 g/mol, XLogP of -0.34, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 133133783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).