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

C23H28N2O4S — CID 42271273

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

(4aS,7aR)-4-(3,4-dimethylphenyl)-6,6-dioxo-1-(4-propan-2-yloxyphenyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one (PubChem CID 42271273) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is (4aS,7aR)-4-(3,4-dimethylphenyl)-6,6-dioxo-1-(4-propan-2-yloxyphenyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one.

Molecular Properties

• Compound Name: (4aS,7aR)-4-(3,4-dimethylphenyl)-6,6-dioxo-1-(4-propan-2-yloxyphenyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
• PubChem CID: 42271273
• Molecular Formula: C23H28N2O4S
• Molecular Weight: 428.55 g/mol
• Exact Mass: 428.18
• IUPAC Name: (4aS,7aR)-4-(3,4-dimethylphenyl)-6,6-dioxo-1-(4-propan-2-yloxyphenyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
• SMILES: Cc1ccc(N2C(=O)CN(c3ccc(OC(C)C)cc3)[C@H]3CS(=O)(=O)C[C@H]32)cc1C
• InChI: InChI=1S/C23H28N2O4S/c1-15(2)29-20-9-7-18(8-10-20)24-12-23(26)25(19-6-5-16(3)17(4)11-19)22-14-30(27,28)13-21(22)24/h5-11,15,21-22H,12-14H2,1-4H3/t21-,22+/m0/s1
• InChIKey: ZGSCRSIKUAOTKE-FCHUYYIVSA-N
• XLogP: 3.11
• TPSA: 66.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.55
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4aS,7aR)-4-(3,4-dimethylphenyl)-6,6-dioxo-1-(4-propan-2-yloxyphenyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one (CID 42271273) is (4aS,7aR)-4-(3,4-dimethylphenyl)-6,6-dioxo-1-(4-propan-2-yloxyphenyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one.

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

The canonical SMILES for (4aS,7aR)-4-(3,4-dimethylphenyl)-6,6-dioxo-1-(4-propan-2-yloxyphenyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one is Cc1ccc(N2C(=O)CN(c3ccc(OC(C)C)cc3)[C@H]3CS(=O)(=O)C[C@H]32)cc1C.

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

The InChIKey is ZGSCRSIKUAOTKE-FCHUYYIVSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-15(2)29-20-9-7-18(8-10-20)24-12-23(26)25(19-6-5-16(3)17(4)11-19)22-14-30(27,28)13-21(22)24/h5-11,15,21-22H,12-14H2,1-4H3/t21-,22+/m0/s1.

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

(4aS,7aR)-4-(3,4-dimethylphenyl)-6,6-dioxo-1-(4-propan-2-yloxyphenyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one has a molecular weight of 428.55 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,7aR)-4-(3,4-dimethylphenyl)-6,6-dioxo-1-(4-propan-2-yloxyphenyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one is sourced from PubChem (CID 42271273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).