5-[2-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]-2-phenylmethoxyphenyl]ethenyl]thiophene-2-carbaldehyde

C29H37NO3SSi — CID 123610665

About 5-[2-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]-2-phenylmethoxyphenyl]ethenyl]thiophene-2-carbaldehyde

5-[2-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]-2-phenylmethoxyphenyl]ethenyl]thiophene-2-carbaldehyde (PubChem CID 123610665) has the molecular formula C29H37NO3SSi and a molecular weight of 507.77 g/mol. Its IUPAC name is 5-[2-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]-2-phenylmethoxyphenyl]ethenyl]thiophene-2-carbaldehyde.

Molecular Properties

• Compound Name: 5-[2-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]-2-phenylmethoxyphenyl]ethenyl]thiophene-2-carbaldehyde
• PubChem CID: 123610665
• Molecular Formula: C29H37NO3SSi
• Molecular Weight: 507.77 g/mol
• Exact Mass: 507.23
• IUPAC Name: 5-[2-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]-2-phenylmethoxyphenyl]ethenyl]thiophene-2-carbaldehyde
• SMILES: CN(CCO[Si](C)(C)C(C)(C)C)c1ccc(C=Cc2ccc(C=O)s2)c(OCc2ccccc2)c1
• InChI: InChI=1S/C29H37NO3SSi/c1-29(2,3)35(5,6)33-19-18-30(4)25-14-12-24(13-15-26-16-17-27(21-31)34-26)28(20-25)32-22-23-10-8-7-9-11-23/h7-17,20-21H,18-19,22H2,1-6H3
• InChIKey: GVLGLFOEEQXKOE-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.77
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]-2-phenylmethoxyphenyl]ethenyl]thiophene-2-carbaldehyde?

The IUPAC name of 5-[2-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]-2-phenylmethoxyphenyl]ethenyl]thiophene-2-carbaldehyde (CID 123610665) is 5-[2-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]-2-phenylmethoxyphenyl]ethenyl]thiophene-2-carbaldehyde.

What is the SMILES notation for 5-[2-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]-2-phenylmethoxyphenyl]ethenyl]thiophene-2-carbaldehyde?

The canonical SMILES for 5-[2-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]-2-phenylmethoxyphenyl]ethenyl]thiophene-2-carbaldehyde is CN(CCO[Si](C)(C)C(C)(C)C)c1ccc(C=Cc2ccc(C=O)s2)c(OCc2ccccc2)c1.

What is the InChIKey of 5-[2-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]-2-phenylmethoxyphenyl]ethenyl]thiophene-2-carbaldehyde?

The InChIKey is GVLGLFOEEQXKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37NO3SSi/c1-29(2,3)35(5,6)33-19-18-30(4)25-14-12-24(13-15-26-16-17-27(21-31)34-26)28(20-25)32-22-23-10-8-7-9-11-23/h7-17,20-21H,18-19,22H2,1-6H3.

What are the key properties of 5-[2-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]-2-phenylmethoxyphenyl]ethenyl]thiophene-2-carbaldehyde?

5-[2-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]-2-phenylmethoxyphenyl]ethenyl]thiophene-2-carbaldehyde has a molecular weight of 507.77 g/mol, XLogP of 7.77, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]-2-phenylmethoxyphenyl]ethenyl]thiophene-2-carbaldehyde is sourced from PubChem (CID 123610665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).