1-[2-[4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]ethyl]pyrrolidine

C33H38N2OS — CID 10815576

About 1-[2-[4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]ethyl]pyrrolidine

1-[2-[4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]ethyl]pyrrolidine (PubChem CID 10815576) has the molecular formula C33H38N2OS and a molecular weight of 510.75 g/mol. Its IUPAC name is 1-[2-[4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]ethyl]pyrrolidine.

Molecular Properties

• Compound Name: 1-[2-[4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]ethyl]pyrrolidine
• PubChem CID: 10815576
• Molecular Formula: C33H38N2OS
• Molecular Weight: 510.75 g/mol
• Exact Mass: 510.27
• IUPAC Name: 1-[2-[4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]ethyl]pyrrolidine
• SMILES: c1ccc2c(Cc3ccc(CCN4CCCC4)cc3)c(-c3ccc(OCCN4CCCC4)cc3)sc2c1
• InChI: InChI=1S/C33H38N2OS/c1-2-8-32-30(7-1)31(25-27-11-9-26(10-12-27)17-22-34-18-3-4-19-34)33(37-32)28-13-15-29(16-14-28)36-24-23-35-20-5-6-21-35/h1-2,7-16H,3-6,17-25H2
• InChIKey: TVGQLEVJDYCDCB-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 15.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.75
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]ethyl]pyrrolidine?

The IUPAC name of 1-[2-[4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]ethyl]pyrrolidine (CID 10815576) is 1-[2-[4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]ethyl]pyrrolidine.

What is the SMILES notation for 1-[2-[4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]ethyl]pyrrolidine?

The canonical SMILES for 1-[2-[4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]ethyl]pyrrolidine is c1ccc2c(Cc3ccc(CCN4CCCC4)cc3)c(-c3ccc(OCCN4CCCC4)cc3)sc2c1.

What is the InChIKey of 1-[2-[4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]ethyl]pyrrolidine?

The InChIKey is TVGQLEVJDYCDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2OS/c1-2-8-32-30(7-1)31(25-27-11-9-26(10-12-27)17-22-34-18-3-4-19-34)33(37-32)28-13-15-29(16-14-28)36-24-23-35-20-5-6-21-35/h1-2,7-16H,3-6,17-25H2.

What are the key properties of 1-[2-[4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]ethyl]pyrrolidine?

1-[2-[4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]ethyl]pyrrolidine has a molecular weight of 510.75 g/mol, XLogP of 7.27, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]ethyl]pyrrolidine is sourced from PubChem (CID 10815576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).