ethyl 5-acetyl-2-[[2-[2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetyl]oxyacetyl]amino]-4-methylthiophene-3-carboxylate

C25H25N3O8S — CID 98416259

About ethyl 5-acetyl-2-[[2-[2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetyl]oxyacetyl]amino]-4-methylthiophene-3-carboxylate

ethyl 5-acetyl-2-[[2-[2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetyl]oxyacetyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 98416259) has the molecular formula C25H25N3O8S and a molecular weight of 527.56 g/mol. Its IUPAC name is ethyl 5-acetyl-2-[[2-[2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetyl]oxyacetyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-acetyl-2-[[2-[2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetyl]oxyacetyl]amino]-4-methylthiophene-3-carboxylate
• PubChem CID: 98416259
• Molecular Formula: C25H25N3O8S
• Molecular Weight: 527.56 g/mol
• Exact Mass: 527.14
• IUPAC Name: ethyl 5-acetyl-2-[[2-[2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetyl]oxyacetyl]amino]-4-methylthiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)COC(=O)CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)sc(C(C)=O)c1C
• InChI: InChI=1S/C25H25N3O8S/c1-4-35-22(32)19-13(2)20(14(3)29)37-21(19)26-17(30)12-36-18(31)11-28-23(33)25(27-24(28)34)10-9-15-7-5-6-8-16(15)25/h5-8H,4,9-12H2,1-3H3,(H,26,30)(H,27,34)/t25-/m0/s1
• InChIKey: DLYPJXFTKHIERP-VWLOTQADSA-N
• XLogP: 2.31
• TPSA: 148.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.56
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-[[2-[2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetyl]oxyacetyl]amino]-4-methylthiophene-3-carboxylate?

The IUPAC name of ethyl 5-acetyl-2-[[2-[2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetyl]oxyacetyl]amino]-4-methylthiophene-3-carboxylate (CID 98416259) is ethyl 5-acetyl-2-[[2-[2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetyl]oxyacetyl]amino]-4-methylthiophene-3-carboxylate.

What is the SMILES notation for ethyl 5-acetyl-2-[[2-[2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetyl]oxyacetyl]amino]-4-methylthiophene-3-carboxylate?

The canonical SMILES for ethyl 5-acetyl-2-[[2-[2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetyl]oxyacetyl]amino]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)sc(C(C)=O)c1C.

What is the InChIKey of ethyl 5-acetyl-2-[[2-[2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetyl]oxyacetyl]amino]-4-methylthiophene-3-carboxylate?

The InChIKey is DLYPJXFTKHIERP-VWLOTQADSA-N. The full InChI is InChI=1S/C25H25N3O8S/c1-4-35-22(32)19-13(2)20(14(3)29)37-21(19)26-17(30)12-36-18(31)11-28-23(33)25(27-24(28)34)10-9-15-7-5-6-8-16(15)25/h5-8H,4,9-12H2,1-3H3,(H,26,30)(H,27,34)/t25-/m0/s1.

What are the key properties of ethyl 5-acetyl-2-[[2-[2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetyl]oxyacetyl]amino]-4-methylthiophene-3-carboxylate?

ethyl 5-acetyl-2-[[2-[2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetyl]oxyacetyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 527.56 g/mol, XLogP of 2.31, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-acetyl-2-[[2-[2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetyl]oxyacetyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 98416259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).