N-benzyl-N-[(1S)-1-cyclopropylethyl]-2-[1,1,2',5'-tetraoxo-6-(1H-pyrazol-5-yl)spiro[2H-1-benzothiophene-3,4'-imidazolidine]-1'-yl]acetamide

C27H27N5O5S — CID 118957490

About N-benzyl-N-[(1S)-1-cyclopropylethyl]-2-[1,1,2',5'-tetraoxo-6-(1H-pyrazol-5-yl)spiro[2H-1-benzothiophene-3,4'-imidazolidine]-1'-yl]acetamide

N-benzyl-N-[(1S)-1-cyclopropylethyl]-2-[1,1,2',5'-tetraoxo-6-(1H-pyrazol-5-yl)spiro[2H-1-benzothiophene-3,4'-imidazolidine]-1'-yl]acetamide (PubChem CID 118957490) has the molecular formula C27H27N5O5S and a molecular weight of 533.61 g/mol. Its IUPAC name is N-benzyl-N-[(1S)-1-cyclopropylethyl]-2-[1,1,2',5'-tetraoxo-6-(1H-pyrazol-5-yl)spiro[2H-1-benzothiophene-3,4'-imidazolidine]-1'-yl]acetamide.

Molecular Properties

• Compound Name: N-benzyl-N-[(1S)-1-cyclopropylethyl]-2-[1,1,2',5'-tetraoxo-6-(1H-pyrazol-5-yl)spiro[2H-1-benzothiophene-3,4'-imidazolidine]-1'-yl]acetamide
• PubChem CID: 118957490
• Molecular Formula: C27H27N5O5S
• Molecular Weight: 533.61 g/mol
• Exact Mass: 533.17
• IUPAC Name: N-benzyl-N-[(1S)-1-cyclopropylethyl]-2-[1,1,2',5'-tetraoxo-6-(1H-pyrazol-5-yl)spiro[2H-1-benzothiophene-3,4'-imidazolidine]-1'-yl]acetamide
• SMILES: C[C@@H](C1CC1)N(Cc1ccccc1)C(=O)CN1C(=O)NC2(CS(=O)(=O)c3cc(-c4ccn[nH]4)ccc32)C1=O
• InChI: InChI=1S/C27H27N5O5S/c1-17(19-7-8-19)31(14-18-5-3-2-4-6-18)24(33)15-32-25(34)27(29-26(32)35)16-38(36,37)23-13-20(9-10-21(23)27)22-11-12-28-30-22/h2-6,9-13,17,19H,7-8,14-16H2,1H3,(H,28,30)(H,29,35)/t17-,27?/m0/s1
• InChIKey: PLXPJWJLGYWPMN-OIGLVOGNSA-N
• XLogP: 2.44
• TPSA: 132.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.61
LogP ≤ 5	2.44
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-benzyl-N-[(1S)-1-cyclopropylethyl]-2-[1,1,2',5'-tetraoxo-6-(1H-pyrazol-5-yl)spiro[2H-1-benzothiophene-3,4'-imidazolidine]-1'-yl]acetamide?

The IUPAC name of N-benzyl-N-[(1S)-1-cyclopropylethyl]-2-[1,1,2',5'-tetraoxo-6-(1H-pyrazol-5-yl)spiro[2H-1-benzothiophene-3,4'-imidazolidine]-1'-yl]acetamide (CID 118957490) is N-benzyl-N-[(1S)-1-cyclopropylethyl]-2-[1,1,2',5'-tetraoxo-6-(1H-pyrazol-5-yl)spiro[2H-1-benzothiophene-3,4'-imidazolidine]-1'-yl]acetamide.

What is the SMILES notation for N-benzyl-N-[(1S)-1-cyclopropylethyl]-2-[1,1,2',5'-tetraoxo-6-(1H-pyrazol-5-yl)spiro[2H-1-benzothiophene-3,4'-imidazolidine]-1'-yl]acetamide?

The canonical SMILES for N-benzyl-N-[(1S)-1-cyclopropylethyl]-2-[1,1,2',5'-tetraoxo-6-(1H-pyrazol-5-yl)spiro[2H-1-benzothiophene-3,4'-imidazolidine]-1'-yl]acetamide is C[C@@H](C1CC1)N(Cc1ccccc1)C(=O)CN1C(=O)NC2(CS(=O)(=O)c3cc(-c4ccn[nH]4)ccc32)C1=O.

What is the InChIKey of N-benzyl-N-[(1S)-1-cyclopropylethyl]-2-[1,1,2',5'-tetraoxo-6-(1H-pyrazol-5-yl)spiro[2H-1-benzothiophene-3,4'-imidazolidine]-1'-yl]acetamide?

The InChIKey is PLXPJWJLGYWPMN-OIGLVOGNSA-N. The full InChI is InChI=1S/C27H27N5O5S/c1-17(19-7-8-19)31(14-18-5-3-2-4-6-18)24(33)15-32-25(34)27(29-26(32)35)16-38(36,37)23-13-20(9-10-21(23)27)22-11-12-28-30-22/h2-6,9-13,17,19H,7-8,14-16H2,1H3,(H,28,30)(H,29,35)/t17-,27?/m0/s1.

What are the key properties of N-benzyl-N-[(1S)-1-cyclopropylethyl]-2-[1,1,2',5'-tetraoxo-6-(1H-pyrazol-5-yl)spiro[2H-1-benzothiophene-3,4'-imidazolidine]-1'-yl]acetamide?

N-benzyl-N-[(1S)-1-cyclopropylethyl]-2-[1,1,2',5'-tetraoxo-6-(1H-pyrazol-5-yl)spiro[2H-1-benzothiophene-3,4'-imidazolidine]-1'-yl]acetamide has a molecular weight of 533.61 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N-[(1S)-1-cyclopropylethyl]-2-[1,1,2',5'-tetraoxo-6-(1H-pyrazol-5-yl)spiro[2H-1-benzothiophene-3,4'-imidazolidine]-1'-yl]acetamide is sourced from PubChem (CID 118957490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).