[2-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl] trifluoromethanesulfonate

C35H40F3NO6S2Si — CID 19362909

About [2-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl] trifluoromethanesulfonate

[2-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl] trifluoromethanesulfonate (PubChem CID 19362909) has the molecular formula C35H40F3NO6S2Si and a molecular weight of 719.92 g/mol. Its IUPAC name is [2-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [2-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl] trifluoromethanesulfonate
• PubChem CID: 19362909
• Molecular Formula: C35H40F3NO6S2Si
• Molecular Weight: 719.92 g/mol
• Exact Mass: 719.20
• IUPAC Name: [2-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl] trifluoromethanesulfonate
• SMILES: CC(C)(C)[Si](C)(C)Oc1cccc(-c2sc3cc(OS(=O)(=O)C(F)(F)F)ccc3c2C(=O)c2ccc(OCCN3CCCCC3)cc2)c1
• InChI: InChI=1S/C35H40F3NO6S2Si/c1-34(2,3)48(4,5)45-28-11-9-10-25(22-28)33-31(29-17-16-27(23-30(29)46-33)44-47(41,42)35(36,37)38)32(40)24-12-14-26(15-13-24)43-21-20-39-18-7-6-8-19-39/h9-17,22-23H,6-8,18-21H2,1-5H3
• InChIKey: VSGFYGCSWOMLMP-UHFFFAOYSA-N
• XLogP: 9.28
• TPSA: 82.14 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.92
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl] trifluoromethanesulfonate?

The IUPAC name of [2-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl] trifluoromethanesulfonate (CID 19362909) is [2-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl] trifluoromethanesulfonate.

What is the SMILES notation for [2-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl] trifluoromethanesulfonate?

The canonical SMILES for [2-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl] trifluoromethanesulfonate is CC(C)(C)[Si](C)(C)Oc1cccc(-c2sc3cc(OS(=O)(=O)C(F)(F)F)ccc3c2C(=O)c2ccc(OCCN3CCCCC3)cc2)c1.

What is the InChIKey of [2-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl] trifluoromethanesulfonate?

The InChIKey is VSGFYGCSWOMLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40F3NO6S2Si/c1-34(2,3)48(4,5)45-28-11-9-10-25(22-28)33-31(29-17-16-27(23-30(29)46-33)44-47(41,42)35(36,37)38)32(40)24-12-14-26(15-13-24)43-21-20-39-18-7-6-8-19-39/h9-17,22-23H,6-8,18-21H2,1-5H3.

What are the key properties of [2-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl] trifluoromethanesulfonate?

[2-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl] trifluoromethanesulfonate has a molecular weight of 719.92 g/mol, XLogP of 9.28, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl] trifluoromethanesulfonate is sourced from PubChem (CID 19362909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).