[(E)-2-[5-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-methylsulfanylthiophen-3-yl]ethenyl]boronic acid

C21H25BN2O4S2 — CID 88851672

About [(E)-2-[5-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-methylsulfanylthiophen-3-yl]ethenyl]boronic acid

[(E)-2-[5-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-methylsulfanylthiophen-3-yl]ethenyl]boronic acid (PubChem CID 88851672) has the molecular formula C21H25BN2O4S2 and a molecular weight of 444.39 g/mol. Its IUPAC name is [(E)-2-[5-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-methylsulfanylthiophen-3-yl]ethenyl]boronic acid.

Molecular Properties

• Compound Name: [(E)-2-[5-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-methylsulfanylthiophen-3-yl]ethenyl]boronic acid
• PubChem CID: 88851672
• Molecular Formula: C21H25BN2O4S2
• Molecular Weight: 444.39 g/mol
• Exact Mass: 444.13
• IUPAC Name: [(E)-2-[5-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-methylsulfanylthiophen-3-yl]ethenyl]boronic acid
• SMILES: CSc1sc(C(=O)N2CCC3(CC2)COc2ccc(CN)cc23)cc1/C=C/B(O)O
• InChI: InChI=1S/C21H25BN2O4S2/c1-29-20-15(4-7-22(26)27)11-18(30-20)19(25)24-8-5-21(6-9-24)13-28-17-3-2-14(12-23)10-16(17)21/h2-4,7,10-11,26-27H,5-6,8-9,12-13,23H2,1H3/b7-4+
• InChIKey: DKSOPNFAAPPRNF-QPJJXVBHSA-N
• XLogP: 2.52
• TPSA: 96.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.39
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(E)-2-[5-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-methylsulfanylthiophen-3-yl]ethenyl]boronic acid?

The IUPAC name of [(E)-2-[5-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-methylsulfanylthiophen-3-yl]ethenyl]boronic acid (CID 88851672) is [(E)-2-[5-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-methylsulfanylthiophen-3-yl]ethenyl]boronic acid.

What is the SMILES notation for [(E)-2-[5-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-methylsulfanylthiophen-3-yl]ethenyl]boronic acid?

The canonical SMILES for [(E)-2-[5-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-methylsulfanylthiophen-3-yl]ethenyl]boronic acid is CSc1sc(C(=O)N2CCC3(CC2)COc2ccc(CN)cc23)cc1/C=C/B(O)O.

What is the InChIKey of [(E)-2-[5-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-methylsulfanylthiophen-3-yl]ethenyl]boronic acid?

The InChIKey is DKSOPNFAAPPRNF-QPJJXVBHSA-N. The full InChI is InChI=1S/C21H25BN2O4S2/c1-29-20-15(4-7-22(26)27)11-18(30-20)19(25)24-8-5-21(6-9-24)13-28-17-3-2-14(12-23)10-16(17)21/h2-4,7,10-11,26-27H,5-6,8-9,12-13,23H2,1H3/b7-4+.

What are the key properties of [(E)-2-[5-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-methylsulfanylthiophen-3-yl]ethenyl]boronic acid?

[(E)-2-[5-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-methylsulfanylthiophen-3-yl]ethenyl]boronic acid has a molecular weight of 444.39 g/mol, XLogP of 2.52, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-2-[5-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-methylsulfanylthiophen-3-yl]ethenyl]boronic acid is sourced from PubChem (CID 88851672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).