3-[[4-(cyclopentylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol;oxalic acid

C35H39NO6S — CID 18318543

About 3-[[4-(cyclopentylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol;oxalic acid

3-[[4-(cyclopentylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol;oxalic acid (PubChem CID 18318543) has the molecular formula C35H39NO6S and a molecular weight of 601.77 g/mol. Its IUPAC name is 3-[[4-(cyclopentylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol;oxalic acid.

Molecular Properties

• Compound Name: 3-[[4-(cyclopentylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol;oxalic acid
• PubChem CID: 18318543
• Molecular Formula: C35H39NO6S
• Molecular Weight: 601.77 g/mol
• Exact Mass: 601.25
• IUPAC Name: 3-[[4-(cyclopentylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol;oxalic acid
• SMILES: O=C(O)C(=O)O.Oc1ccc2c(Cc3ccc(CC4CCCC4)cc3)c(-c3ccc(OCCN4CCCC4)cc3)sc2c1
• InChI: InChI=1S/C33H37NO2S.C2H2O4/c35-28-13-16-30-31(22-26-9-7-25(8-10-26)21-24-5-1-2-6-24)33(37-32(30)23-28)27-11-14-29(15-12-27)36-20-19-34-17-3-4-18-34;3-1(4)2(5)6/h7-16,23-24,35H,1-6,17-22H2;(H,3,4)(H,5,6)
• InChIKey: YWNBNFJUYQGHSH-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 107.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.77
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(cyclopentylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol;oxalic acid?

The IUPAC name of 3-[[4-(cyclopentylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol;oxalic acid (CID 18318543) is 3-[[4-(cyclopentylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol;oxalic acid.

What is the SMILES notation for 3-[[4-(cyclopentylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol;oxalic acid?

The canonical SMILES for 3-[[4-(cyclopentylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol;oxalic acid is O=C(O)C(=O)O.Oc1ccc2c(Cc3ccc(CC4CCCC4)cc3)c(-c3ccc(OCCN4CCCC4)cc3)sc2c1.

What is the InChIKey of 3-[[4-(cyclopentylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol;oxalic acid?

The InChIKey is YWNBNFJUYQGHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37NO2S.C2H2O4/c35-28-13-16-30-31(22-26-9-7-25(8-10-26)21-24-5-1-2-6-24)33(37-32(30)23-28)27-11-14-29(15-12-27)36-20-19-34-17-3-4-18-34;3-1(4)2(5)6/h7-16,23-24,35H,1-6,17-22H2;(H,3,4)(H,5,6).

What are the key properties of 3-[[4-(cyclopentylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol;oxalic acid?

3-[[4-(cyclopentylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol;oxalic acid has a molecular weight of 601.77 g/mol, XLogP of 7.23, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(cyclopentylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol;oxalic acid is sourced from PubChem (CID 18318543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).