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

C38H48N2O5SSi — CID 58416625

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

[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl] N-propylcarbamate (PubChem CID 58416625) has the molecular formula C38H48N2O5SSi and a molecular weight of 672.96 g/mol. Its IUPAC name is [2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl] N-propylcarbamate.

Molecular Properties

• Compound Name: [2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl] N-propylcarbamate
• PubChem CID: 58416625
• Molecular Formula: C38H48N2O5SSi
• Molecular Weight: 672.96 g/mol
• Exact Mass: 672.31
• IUPAC Name: [2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl] N-propylcarbamate
• SMILES: CCCNC(=O)Oc1ccc2c(C(=O)c3ccc(OCCN4CCCCC4)cc3)c(-c3ccc(O[Si](C)(C)C(C)(C)C)cc3)sc2c1
• InChI: InChI=1S/C38H48N2O5SSi/c1-7-21-39-37(42)44-31-19-20-32-33(26-31)46-36(28-13-17-30(18-14-28)45-47(5,6)38(2,3)4)34(32)35(41)27-11-15-29(16-12-27)43-25-24-40-22-9-8-10-23-40/h11-20,26H,7-10,21-25H2,1-6H3,(H,39,42)
• InChIKey: LDBOXZQNXRWLAB-UHFFFAOYSA-N
• XLogP: 9.55
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.96
LogP ≤ 5	9.55
H-Bond Donors ≤ 5	1
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]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl] N-propylcarbamate?

The IUPAC name of [2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl] N-propylcarbamate (CID 58416625) is [2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl] N-propylcarbamate.

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

The canonical SMILES for [2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl] N-propylcarbamate is CCCNC(=O)Oc1ccc2c(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]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl] N-propylcarbamate?

The InChIKey is LDBOXZQNXRWLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N2O5SSi/c1-7-21-39-37(42)44-31-19-20-32-33(26-31)46-36(28-13-17-30(18-14-28)45-47(5,6)38(2,3)4)34(32)35(41)27-11-15-29(16-12-27)43-25-24-40-22-9-8-10-23-40/h11-20,26H,7-10,21-25H2,1-6H3,(H,39,42).

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

[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl] N-propylcarbamate has a molecular weight of 672.96 g/mol, XLogP of 9.55, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl] N-propylcarbamate is sourced from PubChem (CID 58416625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).