[2-(4-hydroxyphenyl)-3-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-6-yl] 2,2,2-trifluoroacetate

C30H26F3NO5S — CID 70554553

About [2-(4-hydroxyphenyl)-3-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-6-yl] 2,2,2-trifluoroacetate

[2-(4-hydroxyphenyl)-3-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-6-yl] 2,2,2-trifluoroacetate (PubChem CID 70554553) has the molecular formula C30H26F3NO5S and a molecular weight of 569.60 g/mol. Its IUPAC name is [2-(4-hydroxyphenyl)-3-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-6-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [2-(4-hydroxyphenyl)-3-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-6-yl] 2,2,2-trifluoroacetate
• PubChem CID: 70554553
• Molecular Formula: C30H26F3NO5S
• Molecular Weight: 569.60 g/mol
• Exact Mass: 569.15
• IUPAC Name: [2-(4-hydroxyphenyl)-3-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-6-yl] 2,2,2-trifluoroacetate
• SMILES: CC1CCN(CCOc2ccc(C(=O)c3c(-c4ccc(O)cc4)sc4cc(OC(=O)C(F)(F)F)ccc34)cc2)C1
• InChI: InChI=1S/C30H26F3NO5S/c1-18-12-13-34(17-18)14-15-38-22-8-4-19(5-9-22)27(36)26-24-11-10-23(39-29(37)30(31,32)33)16-25(24)40-28(26)20-2-6-21(35)7-3-20/h2-11,16,18,35H,12-15,17H2,1H3
• InChIKey: HSSZQJMIVIMSHP-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.60
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(4-hydroxyphenyl)-3-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-6-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [2-(4-hydroxyphenyl)-3-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-6-yl] 2,2,2-trifluoroacetate (CID 70554553) is [2-(4-hydroxyphenyl)-3-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-6-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [2-(4-hydroxyphenyl)-3-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-6-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [2-(4-hydroxyphenyl)-3-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-6-yl] 2,2,2-trifluoroacetate is CC1CCN(CCOc2ccc(C(=O)c3c(-c4ccc(O)cc4)sc4cc(OC(=O)C(F)(F)F)ccc34)cc2)C1.

What is the InChIKey of [2-(4-hydroxyphenyl)-3-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-6-yl] 2,2,2-trifluoroacetate?

The InChIKey is HSSZQJMIVIMSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3NO5S/c1-18-12-13-34(17-18)14-15-38-22-8-4-19(5-9-22)27(36)26-24-11-10-23(39-29(37)30(31,32)33)16-25(24)40-28(26)20-2-6-21(35)7-3-20/h2-11,16,18,35H,12-15,17H2,1H3.

What are the key properties of [2-(4-hydroxyphenyl)-3-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-6-yl] 2,2,2-trifluoroacetate?

[2-(4-hydroxyphenyl)-3-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-6-yl] 2,2,2-trifluoroacetate has a molecular weight of 569.60 g/mol, XLogP of 6.69, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-hydroxyphenyl)-3-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-6-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 70554553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).