N-(3,4-dimethoxyphenyl)-2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetamide

C20H21N3O5S — CID 7772457

About N-(3,4-dimethoxyphenyl)-2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetamide

N-(3,4-dimethoxyphenyl)-2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetamide (PubChem CID 7772457) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetamide.

Molecular Properties

• Compound Name: N-(3,4-dimethoxyphenyl)-2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetamide
• PubChem CID: 7772457
• Molecular Formula: C20H21N3O5S
• Molecular Weight: 415.47 g/mol
• Exact Mass: 415.12
• IUPAC Name: N-(3,4-dimethoxyphenyl)-2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetamide
• SMILES: COc1ccc(NC(=O)CN2C(=O)N[C@@]3(CCCc4sccc43)C2=O)cc1OC
• InChI: InChI=1S/C20H21N3O5S/c1-27-14-6-5-12(10-15(14)28-2)21-17(24)11-23-18(25)20(22-19(23)26)8-3-4-16-13(20)7-9-29-16/h5-7,9-10H,3-4,8,11H2,1-2H3,(H,21,24)(H,22,26)/t20-/m1/s1
• InChIKey: KFNIPZQXKHZISI-HXUWFJFHSA-N
• XLogP: 2.49
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.47
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetamide?

The IUPAC name of N-(3,4-dimethoxyphenyl)-2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetamide (CID 7772457) is N-(3,4-dimethoxyphenyl)-2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetamide.

What is the SMILES notation for N-(3,4-dimethoxyphenyl)-2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetamide?

The canonical SMILES for N-(3,4-dimethoxyphenyl)-2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetamide is COc1ccc(NC(=O)CN2C(=O)N[C@@]3(CCCc4sccc43)C2=O)cc1OC.

What is the InChIKey of N-(3,4-dimethoxyphenyl)-2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetamide?

The InChIKey is KFNIPZQXKHZISI-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H21N3O5S/c1-27-14-6-5-12(10-15(14)28-2)21-17(24)11-23-18(25)20(22-19(23)26)8-3-4-16-13(20)7-9-29-16/h5-7,9-10H,3-4,8,11H2,1-2H3,(H,21,24)(H,22,26)/t20-/m1/s1.

What are the key properties of N-(3,4-dimethoxyphenyl)-2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetamide?

N-(3,4-dimethoxyphenyl)-2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetamide has a molecular weight of 415.47 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dimethoxyphenyl)-2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetamide is sourced from PubChem (CID 7772457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).