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

C19H20N2O4S — CID 7223347

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

(3aS,6aS)-3-(2-methoxyphenyl)-1-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (PubChem CID 7223347) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is (3aS,6aS)-3-(2-methoxyphenyl)-1-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.

Molecular Properties

• Compound Name: (3aS,6aS)-3-(2-methoxyphenyl)-1-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
• PubChem CID: 7223347
• Molecular Formula: C19H20N2O4S
• Molecular Weight: 372.45 g/mol
• Exact Mass: 372.11
• IUPAC Name: (3aS,6aS)-3-(2-methoxyphenyl)-1-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
• SMILES: COc1ccccc1N1C(=O)N(c2cccc(C)c2)[C@@H]2CS(=O)(=O)C[C@H]21
• InChI: InChI=1S/C19H20N2O4S/c1-13-6-5-7-14(10-13)20-16-11-26(23,24)12-17(16)21(19(20)22)15-8-3-4-9-18(15)25-2/h3-10,16-17H,11-12H2,1-2H3/t16-,17-/m1/s1
• InChIKey: CLNFACSZNZDBCY-IAGOWNOFSA-N
• XLogP: 2.62
• TPSA: 66.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.45
LogP ≤ 5	2.62
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,6aS)-3-(2-methoxyphenyl)-1-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?

The IUPAC name of (3aS,6aS)-3-(2-methoxyphenyl)-1-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (CID 7223347) is (3aS,6aS)-3-(2-methoxyphenyl)-1-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.

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

The canonical SMILES for (3aS,6aS)-3-(2-methoxyphenyl)-1-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is COc1ccccc1N1C(=O)N(c2cccc(C)c2)[C@@H]2CS(=O)(=O)C[C@H]21.

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

The InChIKey is CLNFACSZNZDBCY-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-13-6-5-7-14(10-13)20-16-11-26(23,24)12-17(16)21(19(20)22)15-8-3-4-9-18(15)25-2/h3-10,16-17H,11-12H2,1-2H3/t16-,17-/m1/s1.

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

(3aS,6aS)-3-(2-methoxyphenyl)-1-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one has a molecular weight of 372.45 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aS)-3-(2-methoxyphenyl)-1-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 7223347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).