O-[1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-4-phenylpentan-3-yl] N-(2-phenylethyl)carbamothioate

C33H45NO3SSi — CID 150926632

About O-[1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-4-phenylpentan-3-yl] N-(2-phenylethyl)carbamothioate

O-[1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-4-phenylpentan-3-yl] N-(2-phenylethyl)carbamothioate (PubChem CID 150926632) has the molecular formula C33H45NO3SSi and a molecular weight of 563.88 g/mol. Its IUPAC name is O-[1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-4-phenylpentan-3-yl] N-(2-phenylethyl)carbamothioate.

Molecular Properties

• Compound Name: O-[1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-4-phenylpentan-3-yl] N-(2-phenylethyl)carbamothioate
• PubChem CID: 150926632
• Molecular Formula: C33H45NO3SSi
• Molecular Weight: 563.88 g/mol
• Exact Mass: 563.29
• IUPAC Name: O-[1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-4-phenylpentan-3-yl] N-(2-phenylethyl)carbamothioate
• SMILES: COc1cc(CCC(OC(=S)NCCc2ccccc2)C(C)c2ccccc2)ccc1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C33H45NO3SSi/c1-25(28-16-12-9-13-17-28)29(36-32(38)34-23-22-26-14-10-8-11-15-26)20-18-27-19-21-30(31(24-27)35-5)37-39(6,7)33(2,3)4/h8-17,19,21,24-25,29H,18,20,22-23H2,1-7H3,(H,34,38)
• InChIKey: LFDQUBXEKJZZQE-UHFFFAOYSA-N
• XLogP: 8.32
• TPSA: 39.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.88
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of O-[1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-4-phenylpentan-3-yl] N-(2-phenylethyl)carbamothioate?

The IUPAC name of O-[1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-4-phenylpentan-3-yl] N-(2-phenylethyl)carbamothioate (CID 150926632) is O-[1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-4-phenylpentan-3-yl] N-(2-phenylethyl)carbamothioate.

What is the SMILES notation for O-[1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-4-phenylpentan-3-yl] N-(2-phenylethyl)carbamothioate?

The canonical SMILES for O-[1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-4-phenylpentan-3-yl] N-(2-phenylethyl)carbamothioate is COc1cc(CCC(OC(=S)NCCc2ccccc2)C(C)c2ccccc2)ccc1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of O-[1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-4-phenylpentan-3-yl] N-(2-phenylethyl)carbamothioate?

The InChIKey is LFDQUBXEKJZZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45NO3SSi/c1-25(28-16-12-9-13-17-28)29(36-32(38)34-23-22-26-14-10-8-11-15-26)20-18-27-19-21-30(31(24-27)35-5)37-39(6,7)33(2,3)4/h8-17,19,21,24-25,29H,18,20,22-23H2,1-7H3,(H,34,38).

What are the key properties of O-[1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-4-phenylpentan-3-yl] N-(2-phenylethyl)carbamothioate?

O-[1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-4-phenylpentan-3-yl] N-(2-phenylethyl)carbamothioate has a molecular weight of 563.88 g/mol, XLogP of 8.32, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for O-[1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-4-phenylpentan-3-yl] N-(2-phenylethyl)carbamothioate is sourced from PubChem (CID 150926632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).