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

C22H28N2O2S — CID 70772399

IUPAC(4aR,7aS)-1-(3-methylbut-2-enyl)-4-(naphthalen-1-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCC(C)=CCN1CCN(Cc2cccc3ccccc23)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C22H28N2O2S/c1-17(2)10-11-23-12-13-24(22-16-27(25,26)15-21(22)23)14-19-8-5-7-18-6-3-4-9-20(18)19/h3-10,21-22H,11-16H2,1-2H3/t21-,22+/m1/s1
InChIKeyVEGACBVTUQNHTO-YADHBBJMSA-N
MW384.55 g/mol
LogP3.09
Rot. Bonds4

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

(4aR,7aS)-1-(3-methylbut-2-enyl)-4-(naphthalen-1-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (PubChem CID 70772399) has the molecular formula C22H28N2O2S and a molecular weight of 384.55 g/mol. Its IUPAC name is (4aR,7aS)-1-(3-methylbut-2-enyl)-4-(naphthalen-1-ylmethyl)-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-(naphthalen-1-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
PubChem CID70772399
Molecular FormulaC22H28N2O2S
Molecular Weight384.55 g/mol
Exact Mass384.19
IUPAC Name(4aR,7aS)-1-(3-methylbut-2-enyl)-4-(naphthalen-1-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCC(C)=CCN1CCN(Cc2cccc3ccccc23)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C22H28N2O2S/c1-17(2)10-11-23-12-13-24(22-16-27(25,26)15-21(22)23)14-19-8-5-7-18-6-3-4-9-20(18)19/h3-10,21-22H,11-16H2,1-2H3/t21-,22+/m1/s1
InChIKeyVEGACBVTUQNHTO-YADHBBJMSA-N
XLogP3.09
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4aR,7aS)-1-(3-methylbut-2-enyl)-4-(naphthalen-1-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-1-(3-methylbut-2-enyl)-4-(naphthalen-1-ylmethyl)-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-(naphthalen-1-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (CID 70772399) is (4aR,7aS)-1-(3-methylbut-2-enyl)-4-(naphthalen-1-ylmethyl)-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-(naphthalen-1-ylmethyl)-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-(naphthalen-1-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is CC(C)=CCN1CCN(Cc2cccc3ccccc23)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of (4aR,7aS)-1-(3-methylbut-2-enyl)-4-(naphthalen-1-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The InChIKey is VEGACBVTUQNHTO-YADHBBJMSA-N. The full InChI is InChI=1S/C22H28N2O2S/c1-17(2)10-11-23-12-13-24(22-16-27(25,26)15-21(22)23)14-19-8-5-7-18-6-3-4-9-20(18)19/h3-10,21-22H,11-16H2,1-2H3/t21-,22+/m1/s1.
What are the key properties of (4aR,7aS)-1-(3-methylbut-2-enyl)-4-(naphthalen-1-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
(4aR,7aS)-1-(3-methylbut-2-enyl)-4-(naphthalen-1-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide has a molecular weight of 384.55 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-1-(3-methylbut-2-enyl)-4-(naphthalen-1-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is sourced from PubChem (CID 70772399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).