(4aR,7aS)-1-(3-methylbut-2-enyl)-4-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide

C16H26N4O2S — CID 70780793

IUPAC(4aR,7aS)-1-(3-methylbut-2-enyl)-4-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCC(C)=CCN1CCN(Cc2nccn2C)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C16H26N4O2S/c1-13(2)4-6-19-8-9-20(10-16-17-5-7-18(16)3)15-12-23(21,22)11-14(15)19/h4-5,7,14-15H,6,8-12H2,1-3H3/t14-,15+/m1/s1
InChIKeyDWGIFAAUUYMEAN-CABCVRRESA-N
MW338.48 g/mol
LogP0.67
Rot. Bonds4

About (4aR,7aS)-1-(3-methylbut-2-enyl)-4-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide

(4aR,7aS)-1-(3-methylbut-2-enyl)-4-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (PubChem CID 70780793) has the molecular formula C16H26N4O2S and a molecular weight of 338.48 g/mol. Its IUPAC name is (4aR,7aS)-1-(3-methylbut-2-enyl)-4-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.

Molecular Properties

Compound Name(4aR,7aS)-1-(3-methylbut-2-enyl)-4-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
PubChem CID70780793
Molecular FormulaC16H26N4O2S
Molecular Weight338.48 g/mol
Exact Mass338.18
IUPAC Name(4aR,7aS)-1-(3-methylbut-2-enyl)-4-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCC(C)=CCN1CCN(Cc2nccn2C)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C16H26N4O2S/c1-13(2)4-6-19-8-9-20(10-16-17-5-7-18(16)3)15-12-23(21,22)11-14(15)19/h4-5,7,14-15H,6,8-12H2,1-3H3/t14-,15+/m1/s1
InChIKeyDWGIFAAUUYMEAN-CABCVRRESA-N
XLogP0.67
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-1-(3-methylbut-2-enyl)-4-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The IUPAC name of (4aR,7aS)-1-(3-methylbut-2-enyl)-4-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (CID 70780793) is (4aR,7aS)-1-(3-methylbut-2-enyl)-4-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.
What is the SMILES notation for (4aR,7aS)-1-(3-methylbut-2-enyl)-4-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The canonical SMILES for (4aR,7aS)-1-(3-methylbut-2-enyl)-4-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is CC(C)=CCN1CCN(Cc2nccn2C)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of (4aR,7aS)-1-(3-methylbut-2-enyl)-4-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The InChIKey is DWGIFAAUUYMEAN-CABCVRRESA-N. The full InChI is InChI=1S/C16H26N4O2S/c1-13(2)4-6-19-8-9-20(10-16-17-5-7-18(16)3)15-12-23(21,22)11-14(15)19/h4-5,7,14-15H,6,8-12H2,1-3H3/t14-,15+/m1/s1.
What are the key properties of (4aR,7aS)-1-(3-methylbut-2-enyl)-4-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
(4aR,7aS)-1-(3-methylbut-2-enyl)-4-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide has a molecular weight of 338.48 g/mol, XLogP of 0.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-1-(3-methylbut-2-enyl)-4-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is sourced from PubChem (CID 70780793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).