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

C20H21ClN2O3S — CID 22424289

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

1-[(3-chlorophenyl)methyl]-3-(4-ethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (PubChem CID 22424289) has the molecular formula C20H21ClN2O3S and a molecular weight of 404.92 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-3-(4-ethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.

Molecular Properties

• Compound Name: 1-[(3-chlorophenyl)methyl]-3-(4-ethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
• PubChem CID: 22424289
• Molecular Formula: C20H21ClN2O3S
• Molecular Weight: 404.92 g/mol
• Exact Mass: 404.10
• IUPAC Name: 1-[(3-chlorophenyl)methyl]-3-(4-ethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
• SMILES: CCc1ccc(N2C(=O)N(Cc3cccc(Cl)c3)C3CS(=O)(=O)CC32)cc1
• InChI: InChI=1S/C20H21ClN2O3S/c1-2-14-6-8-17(9-7-14)23-19-13-27(25,26)12-18(19)22(20(23)24)11-15-4-3-5-16(21)10-15/h3-10,18-19H,2,11-13H2,1H3
• InChIKey: WCSKFUZTGVGBRI-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 57.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.92
LogP ≤ 5	3.51
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 1-[(3-chlorophenyl)methyl]-3-(4-ethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?

The IUPAC name of 1-[(3-chlorophenyl)methyl]-3-(4-ethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (CID 22424289) is 1-[(3-chlorophenyl)methyl]-3-(4-ethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.

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

The canonical SMILES for 1-[(3-chlorophenyl)methyl]-3-(4-ethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is CCc1ccc(N2C(=O)N(Cc3cccc(Cl)c3)C3CS(=O)(=O)CC32)cc1.

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

The InChIKey is WCSKFUZTGVGBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O3S/c1-2-14-6-8-17(9-7-14)23-19-13-27(25,26)12-18(19)22(20(23)24)11-15-4-3-5-16(21)10-15/h3-10,18-19H,2,11-13H2,1H3.

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

1-[(3-chlorophenyl)methyl]-3-(4-ethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one has a molecular weight of 404.92 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-chlorophenyl)methyl]-3-(4-ethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 22424289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).