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

C18H25N3O3S2 — CID 72864115

IUPAC1-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-pyridin-2-ylsulfanylethanone
SMILESCC(C)=CCN1CCN(C(=O)CSc2ccccn2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C18H25N3O3S2/c1-14(2)6-8-20-9-10-21(16-13-26(23,24)12-15(16)20)18(22)11-25-17-5-3-4-7-19-17/h3-7,15-16H,8-13H2,1-2H3/t15-,16+/m1/s1
InChIKeyPDKPGZWTRXZHPO-CVEARBPZSA-N
MW395.55 g/mol
LogP1.45
Rot. Bonds5

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

1-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-pyridin-2-ylsulfanylethanone (PubChem CID 72864115) has the molecular formula C18H25N3O3S2 and a molecular weight of 395.55 g/mol. Its IUPAC name is 1-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-pyridin-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-pyridin-2-ylsulfanylethanone
PubChem CID72864115
Molecular FormulaC18H25N3O3S2
Molecular Weight395.55 g/mol
Exact Mass395.13
IUPAC Name1-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-pyridin-2-ylsulfanylethanone
SMILESCC(C)=CCN1CCN(C(=O)CSc2ccccn2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C18H25N3O3S2/c1-14(2)6-8-20-9-10-21(16-13-26(23,24)12-15(16)20)18(22)11-25-17-5-3-4-7-19-17/h3-7,15-16H,8-13H2,1-2H3/t15-,16+/m1/s1
InChIKeyPDKPGZWTRXZHPO-CVEARBPZSA-N
XLogP1.45
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-pyridin-2-ylsulfanylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-pyridin-2-ylsulfanylethanone?
The IUPAC name of 1-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-pyridin-2-ylsulfanylethanone (CID 72864115) is 1-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-pyridin-2-ylsulfanylethanone.
What is the SMILES notation for 1-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-pyridin-2-ylsulfanylethanone?
The canonical SMILES for 1-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-pyridin-2-ylsulfanylethanone is CC(C)=CCN1CCN(C(=O)CSc2ccccn2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of 1-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-pyridin-2-ylsulfanylethanone?
The InChIKey is PDKPGZWTRXZHPO-CVEARBPZSA-N. The full InChI is InChI=1S/C18H25N3O3S2/c1-14(2)6-8-20-9-10-21(16-13-26(23,24)12-15(16)20)18(22)11-25-17-5-3-4-7-19-17/h3-7,15-16H,8-13H2,1-2H3/t15-,16+/m1/s1.
What are the key properties of 1-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-pyridin-2-ylsulfanylethanone?
1-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-pyridin-2-ylsulfanylethanone has a molecular weight of 395.55 g/mol, XLogP of 1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-pyridin-2-ylsulfanylethanone is sourced from PubChem (CID 72864115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).