2-(1,1-dihydroxy-6-methoxy-2',5'-dioxospiro[2H-1-benzothiophene-3,4'-imidazolidine]-1'-yl)-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide

C23H23F4N3O6S — CID 118957864

About 2-(1,1-dihydroxy-6-methoxy-2',5'-dioxospiro[2H-1-benzothiophene-3,4'-imidazolidine]-1'-yl)-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide

2-(1,1-dihydroxy-6-methoxy-2',5'-dioxospiro[2H-1-benzothiophene-3,4'-imidazolidine]-1'-yl)-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide (PubChem CID 118957864) has the molecular formula C23H23F4N3O6S and a molecular weight of 545.51 g/mol. Its IUPAC name is 2-(1,1-dihydroxy-6-methoxy-2',5'-dioxospiro[2H-1-benzothiophene-3,4'-imidazolidine]-1'-yl)-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(1,1-dihydroxy-6-methoxy-2',5'-dioxospiro[2H-1-benzothiophene-3,4'-imidazolidine]-1'-yl)-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide
• PubChem CID: 118957864
• Molecular Formula: C23H23F4N3O6S
• Molecular Weight: 545.51 g/mol
• Exact Mass: 545.12
• IUPAC Name: 2-(1,1-dihydroxy-6-methoxy-2',5'-dioxospiro[2H-1-benzothiophene-3,4'-imidazolidine]-1'-yl)-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide
• SMILES: COc1ccc2c(c1)S(O)(O)CC21NC(=O)N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(F)(F)F)C1=O
• InChI: InChI=1S/C23H23F4N3O6S/c1-13(23(25,26)27)29(10-14-3-5-15(24)6-4-14)19(31)11-30-20(32)22(28-21(30)33)12-37(34,35)18-9-16(36-2)7-8-17(18)22/h3-9,13,34-35H,10-12H2,1-2H3,(H,28,33)/t13-,22?/m0/s1
• InChIKey: FMHLLEAYDMVJMP-JHAYDQECSA-N
• XLogP: 3.68
• TPSA: 119.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.51
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	3
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 2-(1,1-dihydroxy-6-methoxy-2',5'-dioxospiro[2H-1-benzothiophene-3,4'-imidazolidine]-1'-yl)-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide?

The IUPAC name of 2-(1,1-dihydroxy-6-methoxy-2',5'-dioxospiro[2H-1-benzothiophene-3,4'-imidazolidine]-1'-yl)-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide (CID 118957864) is 2-(1,1-dihydroxy-6-methoxy-2',5'-dioxospiro[2H-1-benzothiophene-3,4'-imidazolidine]-1'-yl)-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide.

What is the SMILES notation for 2-(1,1-dihydroxy-6-methoxy-2',5'-dioxospiro[2H-1-benzothiophene-3,4'-imidazolidine]-1'-yl)-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide?

The canonical SMILES for 2-(1,1-dihydroxy-6-methoxy-2',5'-dioxospiro[2H-1-benzothiophene-3,4'-imidazolidine]-1'-yl)-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide is COc1ccc2c(c1)S(O)(O)CC21NC(=O)N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(F)(F)F)C1=O.

What is the InChIKey of 2-(1,1-dihydroxy-6-methoxy-2',5'-dioxospiro[2H-1-benzothiophene-3,4'-imidazolidine]-1'-yl)-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide?

The InChIKey is FMHLLEAYDMVJMP-JHAYDQECSA-N. The full InChI is InChI=1S/C23H23F4N3O6S/c1-13(23(25,26)27)29(10-14-3-5-15(24)6-4-14)19(31)11-30-20(32)22(28-21(30)33)12-37(34,35)18-9-16(36-2)7-8-17(18)22/h3-9,13,34-35H,10-12H2,1-2H3,(H,28,33)/t13-,22?/m0/s1.

What are the key properties of 2-(1,1-dihydroxy-6-methoxy-2',5'-dioxospiro[2H-1-benzothiophene-3,4'-imidazolidine]-1'-yl)-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide?

2-(1,1-dihydroxy-6-methoxy-2',5'-dioxospiro[2H-1-benzothiophene-3,4'-imidazolidine]-1'-yl)-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide has a molecular weight of 545.51 g/mol, XLogP of 3.68, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,1-dihydroxy-6-methoxy-2',5'-dioxospiro[2H-1-benzothiophene-3,4'-imidazolidine]-1'-yl)-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide is sourced from PubChem (CID 118957864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).