(3aS,6aR)-1-(4-ethoxyphenyl)-3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one

C20H22N2O4S — CID 1264584

About (3aS,6aR)-1-(4-ethoxyphenyl)-3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one

(3aS,6aR)-1-(4-ethoxyphenyl)-3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (PubChem CID 1264584) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is (3aS,6aR)-1-(4-ethoxyphenyl)-3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.

Molecular Properties

• Compound Name: (3aS,6aR)-1-(4-ethoxyphenyl)-3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
• PubChem CID: 1264584
• Molecular Formula: C20H22N2O4S
• Molecular Weight: 386.47 g/mol
• Exact Mass: 386.13
• IUPAC Name: (3aS,6aR)-1-(4-ethoxyphenyl)-3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
• SMILES: CCOc1ccc(N2C(=O)N(c3ccccc3C)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1
• InChI: InChI=1S/C20H22N2O4S/c1-3-26-16-10-8-15(9-11-16)21-18-12-27(24,25)13-19(18)22(20(21)23)17-7-5-4-6-14(17)2/h4-11,18-19H,3,12-13H2,1-2H3/t18-,19+/m0/s1
• InChIKey: XFLIARGEORKKNF-RBUKOAKNSA-N
• XLogP: 3.01
• TPSA: 66.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.47
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3aS,6aR)-1-(4-ethoxyphenyl)-3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (CID 1264584) is (3aS,6aR)-1-(4-ethoxyphenyl)-3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.

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

The canonical SMILES for (3aS,6aR)-1-(4-ethoxyphenyl)-3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is CCOc1ccc(N2C(=O)N(c3ccccc3C)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1.

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

The InChIKey is XFLIARGEORKKNF-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-3-26-16-10-8-15(9-11-16)21-18-12-27(24,25)13-19(18)22(20(21)23)17-7-5-4-6-14(17)2/h4-11,18-19H,3,12-13H2,1-2H3/t18-,19+/m0/s1.

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

(3aS,6aR)-1-(4-ethoxyphenyl)-3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one has a molecular weight of 386.47 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aR)-1-(4-ethoxyphenyl)-3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 1264584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).