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

C18H15F2N3O3S — CID 7772165

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

N-(3,4-difluorophenyl)-2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetamide (PubChem CID 7772165) has the molecular formula C18H15F2N3O3S and a molecular weight of 391.40 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetamide.

Molecular Properties

• Compound Name: N-(3,4-difluorophenyl)-2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetamide
• PubChem CID: 7772165
• Molecular Formula: C18H15F2N3O3S
• Molecular Weight: 391.40 g/mol
• Exact Mass: 391.08
• IUPAC Name: N-(3,4-difluorophenyl)-2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetamide
• SMILES: O=C(CN1C(=O)N[C@]2(CCCc3sccc32)C1=O)Nc1ccc(F)c(F)c1
• InChI: InChI=1S/C18H15F2N3O3S/c19-12-4-3-10(8-13(12)20)21-15(24)9-23-16(25)18(22-17(23)26)6-1-2-14-11(18)5-7-27-14/h3-5,7-8H,1-2,6,9H2,(H,21,24)(H,22,26)/t18-/m0/s1
• InChIKey: UVPSCGLGXTTYGL-SFHVURJKSA-N
• XLogP: 2.75
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.40
LogP ≤ 5	2.75
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 N-(3,4-difluorophenyl)-2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetamide?

The IUPAC name of N-(3,4-difluorophenyl)-2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetamide (CID 7772165) is N-(3,4-difluorophenyl)-2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetamide.

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

The canonical SMILES for N-(3,4-difluorophenyl)-2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetamide is O=C(CN1C(=O)N[C@]2(CCCc3sccc32)C1=O)Nc1ccc(F)c(F)c1.

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

The InChIKey is UVPSCGLGXTTYGL-SFHVURJKSA-N. The full InChI is InChI=1S/C18H15F2N3O3S/c19-12-4-3-10(8-13(12)20)21-15(24)9-23-16(25)18(22-17(23)26)6-1-2-14-11(18)5-7-27-14/h3-5,7-8H,1-2,6,9H2,(H,21,24)(H,22,26)/t18-/m0/s1.

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

N-(3,4-difluorophenyl)-2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetamide has a molecular weight of 391.40 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-difluorophenyl)-2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetamide is sourced from PubChem (CID 7772165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).