N-[1-(4-chlorophenyl)ethyl]-2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)-N-methylacetamide

C21H22ClN3O3S — CID 112816736

About N-[1-(4-chlorophenyl)ethyl]-2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)-N-methylacetamide

N-[1-(4-chlorophenyl)ethyl]-2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)-N-methylacetamide (PubChem CID 112816736) has the molecular formula C21H22ClN3O3S and a molecular weight of 431.95 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)ethyl]-2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)-N-methylacetamide.

Molecular Properties

• Compound Name: N-[1-(4-chlorophenyl)ethyl]-2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)-N-methylacetamide
• PubChem CID: 112816736
• Molecular Formula: C21H22ClN3O3S
• Molecular Weight: 431.95 g/mol
• Exact Mass: 431.11
• IUPAC Name: N-[1-(4-chlorophenyl)ethyl]-2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)-N-methylacetamide
• SMILES: CC(c1ccc(Cl)cc1)N(C)C(=O)CN1C(=O)NC2(CCCc3sccc32)C1=O
• InChI: InChI=1S/C21H22ClN3O3S/c1-13(14-5-7-15(22)8-6-14)24(2)18(26)12-25-19(27)21(23-20(25)28)10-3-4-17-16(21)9-11-29-17/h5-9,11,13H,3-4,10,12H2,1-2H3,(H,23,28)
• InChIKey: WSNZSFRHAYPDPX-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.95
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)ethyl]-2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)-N-methylacetamide?

The IUPAC name of N-[1-(4-chlorophenyl)ethyl]-2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)-N-methylacetamide (CID 112816736) is N-[1-(4-chlorophenyl)ethyl]-2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)-N-methylacetamide.

What is the SMILES notation for N-[1-(4-chlorophenyl)ethyl]-2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)-N-methylacetamide?

The canonical SMILES for N-[1-(4-chlorophenyl)ethyl]-2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)-N-methylacetamide is CC(c1ccc(Cl)cc1)N(C)C(=O)CN1C(=O)NC2(CCCc3sccc32)C1=O.

What is the InChIKey of N-[1-(4-chlorophenyl)ethyl]-2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)-N-methylacetamide?

The InChIKey is WSNZSFRHAYPDPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3S/c1-13(14-5-7-15(22)8-6-14)24(2)18(26)12-25-19(27)21(23-20(25)28)10-3-4-17-16(21)9-11-29-17/h5-9,11,13H,3-4,10,12H2,1-2H3,(H,23,28).

What are the key properties of N-[1-(4-chlorophenyl)ethyl]-2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)-N-methylacetamide?

N-[1-(4-chlorophenyl)ethyl]-2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)-N-methylacetamide has a molecular weight of 431.95 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4-chlorophenyl)ethyl]-2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)-N-methylacetamide is sourced from PubChem (CID 112816736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).