3-[[3-hydroxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol

C32H36N2O3S — CID 21182692

About 3-[[3-hydroxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol

3-[[3-hydroxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol (PubChem CID 21182692) has the molecular formula C32H36N2O3S and a molecular weight of 528.72 g/mol. Its IUPAC name is 3-[[3-hydroxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol.

Molecular Properties

• Compound Name: 3-[[3-hydroxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol
• PubChem CID: 21182692
• Molecular Formula: C32H36N2O3S
• Molecular Weight: 528.72 g/mol
• Exact Mass: 528.24
• IUPAC Name: 3-[[3-hydroxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol
• SMILES: Oc1ccc2c(Cc3ccc(CN4CCCC4)c(O)c3)c(-c3ccc(OCCN4CCCC4)cc3)sc2c1
• InChI: InChI=1S/C32H36N2O3S/c35-26-9-12-28-29(19-23-5-6-25(30(36)20-23)22-34-15-3-4-16-34)32(38-31(28)21-26)24-7-10-27(11-8-24)37-18-17-33-13-1-2-14-33/h5-12,20-21,35-36H,1-4,13-19,22H2
• InChIKey: FWXFFAQBLUCZPF-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 56.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.72
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[3-hydroxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol?

The IUPAC name of 3-[[3-hydroxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol (CID 21182692) is 3-[[3-hydroxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol.

What is the SMILES notation for 3-[[3-hydroxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol?

The canonical SMILES for 3-[[3-hydroxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol is Oc1ccc2c(Cc3ccc(CN4CCCC4)c(O)c3)c(-c3ccc(OCCN4CCCC4)cc3)sc2c1.

What is the InChIKey of 3-[[3-hydroxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol?

The InChIKey is FWXFFAQBLUCZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O3S/c35-26-9-12-28-29(19-23-5-6-25(30(36)20-23)22-34-15-3-4-16-34)32(38-31(28)21-26)24-7-10-27(11-8-24)37-18-17-33-13-1-2-14-33/h5-12,20-21,35-36H,1-4,13-19,22H2.

What are the key properties of 3-[[3-hydroxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol?

3-[[3-hydroxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol has a molecular weight of 528.72 g/mol, XLogP of 6.64, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-hydroxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol is sourced from PubChem (CID 21182692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).