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

C19H19ClN2O4S — CID 9196347

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

(3aS,6aR)-1-(4-chlorophenyl)-3-(2-ethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (PubChem CID 9196347) has the molecular formula C19H19ClN2O4S and a molecular weight of 406.89 g/mol. Its IUPAC name is (3aS,6aR)-1-(4-chlorophenyl)-3-(2-ethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.

Molecular Properties

• Compound Name: (3aS,6aR)-1-(4-chlorophenyl)-3-(2-ethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
• PubChem CID: 9196347
• Molecular Formula: C19H19ClN2O4S
• Molecular Weight: 406.89 g/mol
• Exact Mass: 406.08
• IUPAC Name: (3aS,6aR)-1-(4-chlorophenyl)-3-(2-ethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
• SMILES: CCOc1ccccc1N1C(=O)N(c2ccc(Cl)cc2)[C@H]2CS(=O)(=O)C[C@H]21
• InChI: InChI=1S/C19H19ClN2O4S/c1-2-26-18-6-4-3-5-15(18)22-17-12-27(24,25)11-16(17)21(19(22)23)14-9-7-13(20)8-10-14/h3-10,16-17H,2,11-12H2,1H3/t16-,17+/m0/s1
• InChIKey: RVFCQSJUSLXZBA-DLBZAZTESA-N
• XLogP: 3.35
• 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	406.89
LogP ≤ 5	3.35
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-chlorophenyl)-3-(2-ethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?

The IUPAC name of (3aS,6aR)-1-(4-chlorophenyl)-3-(2-ethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (CID 9196347) is (3aS,6aR)-1-(4-chlorophenyl)-3-(2-ethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.

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

The canonical SMILES for (3aS,6aR)-1-(4-chlorophenyl)-3-(2-ethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is CCOc1ccccc1N1C(=O)N(c2ccc(Cl)cc2)[C@H]2CS(=O)(=O)C[C@H]21.

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

The InChIKey is RVFCQSJUSLXZBA-DLBZAZTESA-N. The full InChI is InChI=1S/C19H19ClN2O4S/c1-2-26-18-6-4-3-5-15(18)22-17-12-27(24,25)11-16(17)21(19(22)23)14-9-7-13(20)8-10-14/h3-10,16-17H,2,11-12H2,1H3/t16-,17+/m0/s1.

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

(3aS,6aR)-1-(4-chlorophenyl)-3-(2-ethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one has a molecular weight of 406.89 g/mol, XLogP of 3.35, 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-chlorophenyl)-3-(2-ethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 9196347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).