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

C19H19FN2O3S — CID 7221041

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

(3aR,6aR)-3-(2-ethylphenyl)-1-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (PubChem CID 7221041) has the molecular formula C19H19FN2O3S and a molecular weight of 374.44 g/mol. Its IUPAC name is (3aR,6aR)-3-(2-ethylphenyl)-1-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.

Molecular Properties

• Compound Name: (3aR,6aR)-3-(2-ethylphenyl)-1-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
• PubChem CID: 7221041
• Molecular Formula: C19H19FN2O3S
• Molecular Weight: 374.44 g/mol
• Exact Mass: 374.11
• IUPAC Name: (3aR,6aR)-3-(2-ethylphenyl)-1-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
• SMILES: CCc1ccccc1N1C(=O)N(c2ccc(F)cc2)[C@H]2CS(=O)(=O)C[C@@H]21
• InChI: InChI=1S/C19H19FN2O3S/c1-2-13-5-3-4-6-16(13)22-18-12-26(24,25)11-17(18)21(19(22)23)15-9-7-14(20)8-10-15/h3-10,17-18H,2,11-12H2,1H3/t17-,18-/m0/s1
• InChIKey: YXOSBYWEBBWTFH-ROUUACIJSA-N
• XLogP: 3.00
• TPSA: 57.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.44
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3aR,6aR)-3-(2-ethylphenyl)-1-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (CID 7221041) is (3aR,6aR)-3-(2-ethylphenyl)-1-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.

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

The canonical SMILES for (3aR,6aR)-3-(2-ethylphenyl)-1-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is CCc1ccccc1N1C(=O)N(c2ccc(F)cc2)[C@H]2CS(=O)(=O)C[C@@H]21.

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

The InChIKey is YXOSBYWEBBWTFH-ROUUACIJSA-N. The full InChI is InChI=1S/C19H19FN2O3S/c1-2-13-5-3-4-6-16(13)22-18-12-26(24,25)11-17(18)21(19(22)23)15-9-7-14(20)8-10-15/h3-10,17-18H,2,11-12H2,1H3/t17-,18-/m0/s1.

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

(3aR,6aR)-3-(2-ethylphenyl)-1-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one has a molecular weight of 374.44 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6aR)-3-(2-ethylphenyl)-1-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 7221041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).