3-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1H-pyridin-2-one

C17H23N3O4S — CID 70785906

IUPAC3-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1H-pyridin-2-one
SMILESCC(C)=CCN1CCN(C(=O)c2ccc[nH]c2=O)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C17H23N3O4S/c1-12(2)5-7-19-8-9-20(15-11-25(23,24)10-14(15)19)17(22)13-4-3-6-18-16(13)21/h3-6,14-15H,7-11H2,1-2H3,(H,18,21)/t14-,15+/m1/s1
InChIKeyRLEKFRGYUHZINU-CABCVRRESA-N
MW365.46 g/mol
LogP0.26
Rot. Bonds3

About 3-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1H-pyridin-2-one

3-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1H-pyridin-2-one (PubChem CID 70785906) has the molecular formula C17H23N3O4S and a molecular weight of 365.46 g/mol. Its IUPAC name is 3-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1H-pyridin-2-one
PubChem CID70785906
Molecular FormulaC17H23N3O4S
Molecular Weight365.46 g/mol
Exact Mass365.14
IUPAC Name3-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1H-pyridin-2-one
SMILESCC(C)=CCN1CCN(C(=O)c2ccc[nH]c2=O)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C17H23N3O4S/c1-12(2)5-7-19-8-9-20(15-11-25(23,24)10-14(15)19)17(22)13-4-3-6-18-16(13)21/h3-6,14-15H,7-11H2,1-2H3,(H,18,21)/t14-,15+/m1/s1
InChIKeyRLEKFRGYUHZINU-CABCVRRESA-N
XLogP0.26
TPSA90.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1H-pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1H-pyridin-2-one?
The IUPAC name of 3-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1H-pyridin-2-one (CID 70785906) is 3-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1H-pyridin-2-one.
What is the SMILES notation for 3-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1H-pyridin-2-one?
The canonical SMILES for 3-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1H-pyridin-2-one is CC(C)=CCN1CCN(C(=O)c2ccc[nH]c2=O)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of 3-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1H-pyridin-2-one?
The InChIKey is RLEKFRGYUHZINU-CABCVRRESA-N. The full InChI is InChI=1S/C17H23N3O4S/c1-12(2)5-7-19-8-9-20(15-11-25(23,24)10-14(15)19)17(22)13-4-3-6-18-16(13)21/h3-6,14-15H,7-11H2,1-2H3,(H,18,21)/t14-,15+/m1/s1.
What are the key properties of 3-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1H-pyridin-2-one?
3-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1H-pyridin-2-one has a molecular weight of 365.46 g/mol, XLogP of 0.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1H-pyridin-2-one is sourced from PubChem (CID 70785906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).