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

C21H24N2O4S — CID 42271223

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

(4aS,7aR)-4-(4-ethoxyphenyl)-1-(4-methylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one (PubChem CID 42271223) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is (4aS,7aR)-4-(4-ethoxyphenyl)-1-(4-methylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one.

Molecular Properties

• Compound Name: (4aS,7aR)-4-(4-ethoxyphenyl)-1-(4-methylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
• PubChem CID: 42271223
• Molecular Formula: C21H24N2O4S
• Molecular Weight: 400.50 g/mol
• Exact Mass: 400.15
• IUPAC Name: (4aS,7aR)-4-(4-ethoxyphenyl)-1-(4-methylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
• SMILES: CCOc1ccc(N2C(=O)CN(c3ccc(C)cc3)[C@H]3CS(=O)(=O)C[C@H]32)cc1
• InChI: InChI=1S/C21H24N2O4S/c1-3-27-18-10-8-17(9-11-18)23-20-14-28(25,26)13-19(20)22(12-21(23)24)16-6-4-15(2)5-7-16/h4-11,19-20H,3,12-14H2,1-2H3/t19-,20+/m0/s1
• InChIKey: URDGEYUCAAFQKK-VQTJNVASSA-N
• XLogP: 2.41
• TPSA: 66.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.50
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4aS,7aR)-4-(4-ethoxyphenyl)-1-(4-methylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one (CID 42271223) is (4aS,7aR)-4-(4-ethoxyphenyl)-1-(4-methylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one.

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

The canonical SMILES for (4aS,7aR)-4-(4-ethoxyphenyl)-1-(4-methylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one is CCOc1ccc(N2C(=O)CN(c3ccc(C)cc3)[C@H]3CS(=O)(=O)C[C@H]32)cc1.

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

The InChIKey is URDGEYUCAAFQKK-VQTJNVASSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-3-27-18-10-8-17(9-11-18)23-20-14-28(25,26)13-19(20)22(12-21(23)24)16-6-4-15(2)5-7-16/h4-11,19-20H,3,12-14H2,1-2H3/t19-,20+/m0/s1.

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

(4aS,7aR)-4-(4-ethoxyphenyl)-1-(4-methylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one has a molecular weight of 400.50 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,7aR)-4-(4-ethoxyphenyl)-1-(4-methylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one is sourced from PubChem (CID 42271223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).