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

C19H20N2O4S — CID 1322412

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

(3aR,6aS)-1-(4-methoxyphenyl)-3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (PubChem CID 1322412) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is (3aR,6aS)-1-(4-methoxyphenyl)-3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.

Molecular Properties

• Compound Name: (3aR,6aS)-1-(4-methoxyphenyl)-3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
• PubChem CID: 1322412
• Molecular Formula: C19H20N2O4S
• Molecular Weight: 372.45 g/mol
• Exact Mass: 372.11
• IUPAC Name: (3aR,6aS)-1-(4-methoxyphenyl)-3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
• SMILES: COc1ccc(N2C(=O)N(c3ccccc3C)[C@H]3CS(=O)(=O)C[C@H]32)cc1
• InChI: InChI=1S/C19H20N2O4S/c1-13-5-3-4-6-16(13)21-18-12-26(23,24)11-17(18)20(19(21)22)14-7-9-15(25-2)10-8-14/h3-10,17-18H,11-12H2,1-2H3/t17-,18+/m1/s1
• InChIKey: JIECTQNWMOWYBD-MSOLQXFVSA-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 (3aR,6aS)-1-(4-methoxyphenyl)-3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?

The IUPAC name of (3aR,6aS)-1-(4-methoxyphenyl)-3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (CID 1322412) is (3aR,6aS)-1-(4-methoxyphenyl)-3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.

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

The canonical SMILES for (3aR,6aS)-1-(4-methoxyphenyl)-3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is COc1ccc(N2C(=O)N(c3ccccc3C)[C@H]3CS(=O)(=O)C[C@H]32)cc1.

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

The InChIKey is JIECTQNWMOWYBD-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-13-5-3-4-6-16(13)21-18-12-26(23,24)11-17(18)20(19(21)22)14-7-9-15(25-2)10-8-14/h3-10,17-18H,11-12H2,1-2H3/t17-,18+/m1/s1.

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

(3aR,6aS)-1-(4-methoxyphenyl)-3-(2-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 (3aR,6aS)-1-(4-methoxyphenyl)-3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 1322412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).