(4aR,7aS)-1-[2-(cyclohexen-1-yl)ethyl]-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one

C20H26N2O3S — CID 42345184

About (4aR,7aS)-1-[2-(cyclohexen-1-yl)ethyl]-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one

(4aR,7aS)-1-[2-(cyclohexen-1-yl)ethyl]-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one (PubChem CID 42345184) has the molecular formula C20H26N2O3S and a molecular weight of 374.51 g/mol. Its IUPAC name is (4aR,7aS)-1-[2-(cyclohexen-1-yl)ethyl]-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one.

Molecular Properties

• Compound Name: (4aR,7aS)-1-[2-(cyclohexen-1-yl)ethyl]-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
• PubChem CID: 42345184
• Molecular Formula: C20H26N2O3S
• Molecular Weight: 374.51 g/mol
• Exact Mass: 374.17
• IUPAC Name: (4aR,7aS)-1-[2-(cyclohexen-1-yl)ethyl]-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
• SMILES: O=C1CN(CCC2=CCCCC2)[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1
• InChI: InChI=1S/C20H26N2O3S/c23-20-13-21(12-11-16-7-3-1-4-8-16)18-14-26(24,25)15-19(18)22(20)17-9-5-2-6-10-17/h2,5-7,9-10,18-19H,1,3-4,8,11-15H2/t18-,19+/m1/s1
• InChIKey: QPOTZTZDFPWYNX-MOPGFXCFSA-N
• XLogP: 2.39
• TPSA: 57.69 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.51
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-1-[2-(cyclohexen-1-yl)ethyl]-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?

The IUPAC name of (4aR,7aS)-1-[2-(cyclohexen-1-yl)ethyl]-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one (CID 42345184) is (4aR,7aS)-1-[2-(cyclohexen-1-yl)ethyl]-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one.

What is the SMILES notation for (4aR,7aS)-1-[2-(cyclohexen-1-yl)ethyl]-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?

The canonical SMILES for (4aR,7aS)-1-[2-(cyclohexen-1-yl)ethyl]-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one is O=C1CN(CCC2=CCCCC2)[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1.

What is the InChIKey of (4aR,7aS)-1-[2-(cyclohexen-1-yl)ethyl]-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?

The InChIKey is QPOTZTZDFPWYNX-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H26N2O3S/c23-20-13-21(12-11-16-7-3-1-4-8-16)18-14-26(24,25)15-19(18)22(20)17-9-5-2-6-10-17/h2,5-7,9-10,18-19H,1,3-4,8,11-15H2/t18-,19+/m1/s1.

What are the key properties of (4aR,7aS)-1-[2-(cyclohexen-1-yl)ethyl]-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?

(4aR,7aS)-1-[2-(cyclohexen-1-yl)ethyl]-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one has a molecular weight of 374.51 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,7aS)-1-[2-(cyclohexen-1-yl)ethyl]-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one is sourced from PubChem (CID 42345184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).