3-(2-methoxyphenyl)-1-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one

C19H20N2O5S — CID 4750076

About 3-(2-methoxyphenyl)-1-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one

3-(2-methoxyphenyl)-1-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (PubChem CID 4750076) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-1-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.

Molecular Properties

• Compound Name: 3-(2-methoxyphenyl)-1-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
• PubChem CID: 4750076
• Molecular Formula: C19H20N2O5S
• Molecular Weight: 388.45 g/mol
• Exact Mass: 388.11
• IUPAC Name: 3-(2-methoxyphenyl)-1-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
• SMILES: COc1ccc(N2C(=O)N(c3ccccc3OC)C3CS(=O)(=O)CC32)cc1
• InChI: InChI=1S/C19H20N2O5S/c1-25-14-9-7-13(8-10-14)20-16-11-27(23,24)12-17(16)21(19(20)22)15-5-3-4-6-18(15)26-2/h3-10,16-17H,11-12H2,1-2H3
• InChIKey: GHXGXOXZNCQWAR-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 76.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.45
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-1-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?

The IUPAC name of 3-(2-methoxyphenyl)-1-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (CID 4750076) is 3-(2-methoxyphenyl)-1-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.

What is the SMILES notation for 3-(2-methoxyphenyl)-1-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?

The canonical SMILES for 3-(2-methoxyphenyl)-1-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is COc1ccc(N2C(=O)N(c3ccccc3OC)C3CS(=O)(=O)CC32)cc1.

What is the InChIKey of 3-(2-methoxyphenyl)-1-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?

The InChIKey is GHXGXOXZNCQWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5S/c1-25-14-9-7-13(8-10-14)20-16-11-27(23,24)12-17(16)21(19(20)22)15-5-3-4-6-18(15)26-2/h3-10,16-17H,11-12H2,1-2H3.

What are the key properties of 3-(2-methoxyphenyl)-1-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?

3-(2-methoxyphenyl)-1-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one has a molecular weight of 388.45 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-methoxyphenyl)-1-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 4750076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).