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

C22H25N3O3S — CID 9456729

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

2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-[(1R)-1-phenylbutyl]acetamide (PubChem CID 9456729) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-[(1R)-1-phenylbutyl]acetamide.

Molecular Properties

• Compound Name: 2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-[(1R)-1-phenylbutyl]acetamide
• PubChem CID: 9456729
• Molecular Formula: C22H25N3O3S
• Molecular Weight: 411.53 g/mol
• Exact Mass: 411.16
• IUPAC Name: 2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-[(1R)-1-phenylbutyl]acetamide
• SMILES: CCC[C@@H](NC(=O)CN1C(=O)N[C@]2(CCCc3sccc32)C1=O)c1ccccc1
• InChI: InChI=1S/C22H25N3O3S/c1-2-7-17(15-8-4-3-5-9-15)23-19(26)14-25-20(27)22(24-21(25)28)12-6-10-18-16(22)11-13-29-18/h3-5,8-9,11,13,17H,2,6-7,10,12,14H2,1H3,(H,23,26)(H,24,28)/t17-,22+/m1/s1
• InChIKey: AXOBSXJBKNMARX-VGSWGCGISA-N
• XLogP: 3.49
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.53
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
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 2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-[(1R)-1-phenylbutyl]acetamide?

The IUPAC name of 2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-[(1R)-1-phenylbutyl]acetamide (CID 9456729) is 2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-[(1R)-1-phenylbutyl]acetamide.

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

The canonical SMILES for 2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-[(1R)-1-phenylbutyl]acetamide is CCC[C@@H](NC(=O)CN1C(=O)N[C@]2(CCCc3sccc32)C1=O)c1ccccc1.

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

The InChIKey is AXOBSXJBKNMARX-VGSWGCGISA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-2-7-17(15-8-4-3-5-9-15)23-19(26)14-25-20(27)22(24-21(25)28)12-6-10-18-16(22)11-13-29-18/h3-5,8-9,11,13,17H,2,6-7,10,12,14H2,1H3,(H,23,26)(H,24,28)/t17-,22+/m1/s1.

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

2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-[(1R)-1-phenylbutyl]acetamide has a molecular weight of 411.53 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-[(1R)-1-phenylbutyl]acetamide is sourced from PubChem (CID 9456729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).