[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-ethynyl-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone

C36H41NO3SSi — CID 10531555

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

[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-ethynyl-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone (PubChem CID 10531555) has the molecular formula C36H41NO3SSi and a molecular weight of 595.88 g/mol. Its IUPAC name is [2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-ethynyl-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone.

Molecular Properties

• Compound Name: [2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-ethynyl-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
• PubChem CID: 10531555
• Molecular Formula: C36H41NO3SSi
• Molecular Weight: 595.88 g/mol
• Exact Mass: 595.26
• IUPAC Name: [2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-ethynyl-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
• SMILES: C#Cc1ccc2c(C(=O)c3ccc(OCCN4CCCCC4)cc3)c(-c3ccc(O[Si](C)(C)C(C)(C)C)cc3)sc2c1
• InChI: InChI=1S/C36H41NO3SSi/c1-7-26-11-20-31-32(25-26)41-35(28-14-18-30(19-15-28)40-42(5,6)36(2,3)4)33(31)34(38)27-12-16-29(17-13-27)39-24-23-37-21-9-8-10-22-37/h1,11-20,25H,8-10,21-24H2,2-6H3
• InChIKey: LOJFFEPKNJDXFI-UHFFFAOYSA-N
• XLogP: 9.03
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.88
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-ethynyl-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone (CID 10531555) is [2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-ethynyl-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone.

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

The canonical SMILES for [2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-ethynyl-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone is C#Cc1ccc2c(C(=O)c3ccc(OCCN4CCCCC4)cc3)c(-c3ccc(O[Si](C)(C)C(C)(C)C)cc3)sc2c1.

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

The InChIKey is LOJFFEPKNJDXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41NO3SSi/c1-7-26-11-20-31-32(25-26)41-35(28-14-18-30(19-15-28)40-42(5,6)36(2,3)4)33(31)34(38)27-12-16-29(17-13-27)39-24-23-37-21-9-8-10-22-37/h1,11-20,25H,8-10,21-24H2,2-6H3.

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

[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-ethynyl-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone has a molecular weight of 595.88 g/mol, XLogP of 9.03, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-ethynyl-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone is sourced from PubChem (CID 10531555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).