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

C18H27N3O4S — CID 78084652

IUPAC[1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3-propan-2-yl-1,2-oxazol-5-yl)methanone
SMILESCC(C)=CCN1CCN(C(=O)c2cc(C(C)C)no2)C2CS(=O)(=O)CC21
InChIInChI=1S/C18H27N3O4S/c1-12(2)5-6-20-7-8-21(16-11-26(23,24)10-15(16)20)18(22)17-9-14(13(3)4)19-25-17/h5,9,13,15-16H,6-8,10-11H2,1-4H3
InChIKeyLXXKFBVAQDSNTJ-UHFFFAOYSA-N
MW381.50 g/mol
LogP1.69
Rot. Bonds4

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

[1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3-propan-2-yl-1,2-oxazol-5-yl)methanone (PubChem CID 78084652) has the molecular formula C18H27N3O4S and a molecular weight of 381.50 g/mol. Its IUPAC name is [1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3-propan-2-yl-1,2-oxazol-5-yl)methanone.

Molecular Properties

Compound Name[1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3-propan-2-yl-1,2-oxazol-5-yl)methanone
PubChem CID78084652
Molecular FormulaC18H27N3O4S
Molecular Weight381.50 g/mol
Exact Mass381.17
IUPAC Name[1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3-propan-2-yl-1,2-oxazol-5-yl)methanone
SMILESCC(C)=CCN1CCN(C(=O)c2cc(C(C)C)no2)C2CS(=O)(=O)CC21
InChIInChI=1S/C18H27N3O4S/c1-12(2)5-6-20-7-8-21(16-11-26(23,24)10-15(16)20)18(22)17-9-14(13(3)4)19-25-17/h5,9,13,15-16H,6-8,10-11H2,1-4H3
InChIKeyLXXKFBVAQDSNTJ-UHFFFAOYSA-N
XLogP1.69
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3-propan-2-yl-1,2-oxazol-5-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3-propan-2-yl-1,2-oxazol-5-yl)methanone?
The IUPAC name of [1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3-propan-2-yl-1,2-oxazol-5-yl)methanone (CID 78084652) is [1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3-propan-2-yl-1,2-oxazol-5-yl)methanone.
What is the SMILES notation for [1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3-propan-2-yl-1,2-oxazol-5-yl)methanone?
The canonical SMILES for [1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3-propan-2-yl-1,2-oxazol-5-yl)methanone is CC(C)=CCN1CCN(C(=O)c2cc(C(C)C)no2)C2CS(=O)(=O)CC21.
What is the InChIKey of [1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3-propan-2-yl-1,2-oxazol-5-yl)methanone?
The InChIKey is LXXKFBVAQDSNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4S/c1-12(2)5-6-20-7-8-21(16-11-26(23,24)10-15(16)20)18(22)17-9-14(13(3)4)19-25-17/h5,9,13,15-16H,6-8,10-11H2,1-4H3.
What are the key properties of [1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3-propan-2-yl-1,2-oxazol-5-yl)methanone?
[1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3-propan-2-yl-1,2-oxazol-5-yl)methanone has a molecular weight of 381.50 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3-propan-2-yl-1,2-oxazol-5-yl)methanone is sourced from PubChem (CID 78084652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).