[(4aS,7aR)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methanone

C17H25N3O4S — CID 133111683

IUPAC[(4aS,7aR)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methanone
SMILESCC(C)=CCN1CCN(C(=O)c2nc(C)oc2C)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C17H25N3O4S/c1-11(2)5-6-19-7-8-20(15-10-25(22,23)9-14(15)19)17(21)16-12(3)24-13(4)18-16/h5,14-15H,6-10H2,1-4H3/t14-,15+/m0/s1
InChIKeyXTXFNRXZOJUEGZ-LSDHHAIUSA-N
MW367.47 g/mol
LogP1.18
Rot. Bonds3

About [(4aS,7aR)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methanone

[(4aS,7aR)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methanone (PubChem CID 133111683) has the molecular formula C17H25N3O4S and a molecular weight of 367.47 g/mol. Its IUPAC name is [(4aS,7aR)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methanone.

Molecular Properties

Compound Name[(4aS,7aR)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methanone
PubChem CID133111683
Molecular FormulaC17H25N3O4S
Molecular Weight367.47 g/mol
Exact Mass367.16
IUPAC Name[(4aS,7aR)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methanone
SMILESCC(C)=CCN1CCN(C(=O)c2nc(C)oc2C)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C17H25N3O4S/c1-11(2)5-6-19-7-8-20(15-10-25(22,23)9-14(15)19)17(21)16-12(3)24-13(4)18-16/h5,14-15H,6-10H2,1-4H3/t14-,15+/m0/s1
InChIKeyXTXFNRXZOJUEGZ-LSDHHAIUSA-N
XLogP1.18
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(4aS,7aR)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methanone 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 [(4aS,7aR)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methanone?
The IUPAC name of [(4aS,7aR)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methanone (CID 133111683) is [(4aS,7aR)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methanone.
What is the SMILES notation for [(4aS,7aR)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methanone?
The canonical SMILES for [(4aS,7aR)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methanone is CC(C)=CCN1CCN(C(=O)c2nc(C)oc2C)[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of [(4aS,7aR)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methanone?
The InChIKey is XTXFNRXZOJUEGZ-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H25N3O4S/c1-11(2)5-6-19-7-8-20(15-10-25(22,23)9-14(15)19)17(21)16-12(3)24-13(4)18-16/h5,14-15H,6-10H2,1-4H3/t14-,15+/m0/s1.
What are the key properties of [(4aS,7aR)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methanone?
[(4aS,7aR)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methanone has a molecular weight of 367.47 g/mol, XLogP of 1.18, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7aR)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methanone is sourced from PubChem (CID 133111683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).