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

C20H22N2O4S — CID 7221054

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

(3aS,6aS)-3-(2-ethylphenyl)-1-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (PubChem CID 7221054) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is (3aS,6aS)-3-(2-ethylphenyl)-1-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.

Molecular Properties

• Compound Name: (3aS,6aS)-3-(2-ethylphenyl)-1-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
• PubChem CID: 7221054
• Molecular Formula: C20H22N2O4S
• Molecular Weight: 386.47 g/mol
• Exact Mass: 386.13
• IUPAC Name: (3aS,6aS)-3-(2-ethylphenyl)-1-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
• SMILES: CCc1ccccc1N1C(=O)N(c2ccc(OC)cc2)[C@@H]2CS(=O)(=O)C[C@H]21
• InChI: InChI=1S/C20H22N2O4S/c1-3-14-6-4-5-7-17(14)22-19-13-27(24,25)12-18(19)21(20(22)23)15-8-10-16(26-2)11-9-15/h4-11,18-19H,3,12-13H2,1-2H3/t18-,19-/m1/s1
• InChIKey: APAAZXCOACJHRQ-RTBURBONSA-N
• XLogP: 2.87
• 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	2.87
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-ethylphenyl)-1-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?

The IUPAC name of (3aS,6aS)-3-(2-ethylphenyl)-1-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (CID 7221054) is (3aS,6aS)-3-(2-ethylphenyl)-1-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.

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

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

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

The InChIKey is APAAZXCOACJHRQ-RTBURBONSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-3-14-6-4-5-7-17(14)22-19-13-27(24,25)12-18(19)21(20(22)23)15-8-10-16(26-2)11-9-15/h4-11,18-19H,3,12-13H2,1-2H3/t18-,19-/m1/s1.

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

(3aS,6aS)-3-(2-ethylphenyl)-1-(4-methoxyphenyl)-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 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aS)-3-(2-ethylphenyl)-1-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 7221054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).