2-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-6-(trifluoromethylsulfonyl)-5H-1-benzothiophen-4-one

C35H40F3NO6S2Si — CID 173312988

About 2-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-6-(trifluoromethylsulfonyl)-5H-1-benzothiophen-4-one

2-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-6-(trifluoromethylsulfonyl)-5H-1-benzothiophen-4-one (PubChem CID 173312988) 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]-6-(trifluoromethylsulfonyl)-5H-1-benzothiophen-4-one.

Molecular Properties

• Compound Name: 2-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-6-(trifluoromethylsulfonyl)-5H-1-benzothiophen-4-one
• PubChem CID: 173312988
• 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]-6-(trifluoromethylsulfonyl)-5H-1-benzothiophen-4-one
• SMILES: CC(C)(C)[Si](C)(C)Oc1cccc(-c2sc3c(c2C(=O)c2ccc(OCCN4CCCCC4)cc2)C(=O)CC(S(=O)(=O)C(F)(F)F)=C3)c1
• InChI: InChI=1S/C35H40F3NO6S2Si/c1-34(2,3)48(4,5)45-26-11-9-10-24(20-26)33-31(30-28(40)21-27(22-29(30)46-33)47(42,43)35(36,37)38)32(41)23-12-14-25(15-13-23)44-19-18-39-16-7-6-8-17-39/h9-15,20,22H,6-8,16-19,21H2,1-5H3
• InChIKey: DZXUOFHWBILODN-UHFFFAOYSA-N
• XLogP: 8.76
• TPSA: 89.98 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.92
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', '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]-6-(trifluoromethylsulfonyl)-5H-1-benzothiophen-4-one?

The IUPAC name of 2-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-6-(trifluoromethylsulfonyl)-5H-1-benzothiophen-4-one (CID 173312988) is 2-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-6-(trifluoromethylsulfonyl)-5H-1-benzothiophen-4-one.

What is the SMILES notation for 2-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-6-(trifluoromethylsulfonyl)-5H-1-benzothiophen-4-one?

The canonical SMILES for 2-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-6-(trifluoromethylsulfonyl)-5H-1-benzothiophen-4-one is CC(C)(C)[Si](C)(C)Oc1cccc(-c2sc3c(c2C(=O)c2ccc(OCCN4CCCCC4)cc2)C(=O)CC(S(=O)(=O)C(F)(F)F)=C3)c1.

What is the InChIKey of 2-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-6-(trifluoromethylsulfonyl)-5H-1-benzothiophen-4-one?

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

What are the key properties of 2-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-6-(trifluoromethylsulfonyl)-5H-1-benzothiophen-4-one?

2-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-6-(trifluoromethylsulfonyl)-5H-1-benzothiophen-4-one has a molecular weight of 719.92 g/mol, XLogP of 8.76, 10 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]-6-(trifluoromethylsulfonyl)-5H-1-benzothiophen-4-one is sourced from PubChem (CID 173312988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).