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

C24H30N2O5S — CID 38997527

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

(4aS,7aR)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3,5-dimethylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one (PubChem CID 38997527) has the molecular formula C24H30N2O5S and a molecular weight of 458.58 g/mol. Its IUPAC name is (4aS,7aR)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3,5-dimethylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one.

Molecular Properties

• Compound Name: (4aS,7aR)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3,5-dimethylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
• PubChem CID: 38997527
• Molecular Formula: C24H30N2O5S
• Molecular Weight: 458.58 g/mol
• Exact Mass: 458.19
• IUPAC Name: (4aS,7aR)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3,5-dimethylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
• SMILES: COc1ccc(CCN2CC(=O)N(c3cc(C)cc(C)c3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OC
• InChI: InChI=1S/C24H30N2O5S/c1-16-9-17(2)11-19(10-16)26-21-15-32(28,29)14-20(21)25(13-24(26)27)8-7-18-5-6-22(30-3)23(12-18)31-4/h5-6,9-12,20-21H,7-8,13-15H2,1-4H3/t20-,21+/m0/s1
• InChIKey: VRBSLLWMLZVHLS-LEWJYISDSA-N
• XLogP: 2.38
• TPSA: 76.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.58
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (4aS,7aR)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3,5-dimethylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one (CID 38997527) is (4aS,7aR)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3,5-dimethylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one.

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

The canonical SMILES for (4aS,7aR)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3,5-dimethylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one is COc1ccc(CCN2CC(=O)N(c3cc(C)cc(C)c3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OC.

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

The InChIKey is VRBSLLWMLZVHLS-LEWJYISDSA-N. The full InChI is InChI=1S/C24H30N2O5S/c1-16-9-17(2)11-19(10-16)26-21-15-32(28,29)14-20(21)25(13-24(26)27)8-7-18-5-6-22(30-3)23(12-18)31-4/h5-6,9-12,20-21H,7-8,13-15H2,1-4H3/t20-,21+/m0/s1.

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

(4aS,7aR)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3,5-dimethylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one has a molecular weight of 458.58 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,7aR)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3,5-dimethylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one is sourced from PubChem (CID 38997527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).