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

C37H50N2O4SSi — CID 123578098

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

[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-hydroxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;propan-1-amine (PubChem CID 123578098) has the molecular formula C37H50N2O4SSi and a molecular weight of 646.97 g/mol. Its IUPAC name is [2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-hydroxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;propan-1-amine.

Molecular Properties

• Compound Name: [2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-hydroxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;propan-1-amine
• PubChem CID: 123578098
• Molecular Formula: C37H50N2O4SSi
• Molecular Weight: 646.97 g/mol
• Exact Mass: 646.33
• IUPAC Name: [2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-hydroxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;propan-1-amine
• SMILES: CC(C)(C)[Si](C)(C)Oc1ccc(-c2sc3cc(O)ccc3c2C(=O)c2ccc(OCCN3CCCCC3)cc2)cc1.CCCN
• InChI: InChI=1S/C34H41NO4SSi.C3H9N/c1-34(2,3)41(4,5)39-28-16-11-25(12-17-28)33-31(29-18-13-26(36)23-30(29)40-33)32(37)24-9-14-27(15-10-24)38-22-21-35-19-7-6-8-20-35;1-2-3-4/h9-18,23,36H,6-8,19-22H2,1-5H3;2-4H2,1H3
• InChIKey: ZZZKKIRRVYWADV-UHFFFAOYSA-N
• XLogP: 9.11
• TPSA: 85.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.97
LogP ≤ 5	9.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-hydroxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;propan-1-amine (CID 123578098) is [2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-hydroxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;propan-1-amine.

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

The canonical SMILES for [2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-hydroxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;propan-1-amine is CC(C)(C)[Si](C)(C)Oc1ccc(-c2sc3cc(O)ccc3c2C(=O)c2ccc(OCCN3CCCCC3)cc2)cc1.CCCN.

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

The InChIKey is ZZZKKIRRVYWADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41NO4SSi.C3H9N/c1-34(2,3)41(4,5)39-28-16-11-25(12-17-28)33-31(29-18-13-26(36)23-30(29)40-33)32(37)24-9-14-27(15-10-24)38-22-21-35-19-7-6-8-20-35;1-2-3-4/h9-18,23,36H,6-8,19-22H2,1-5H3;2-4H2,1H3.

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

[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-hydroxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;propan-1-amine has a molecular weight of 646.97 g/mol, XLogP of 9.11, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-hydroxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;propan-1-amine is sourced from PubChem (CID 123578098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).