N-(pyridin-3-ylmethyl)-2-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]ethanamine

C35H37N3OS — CID 20666891

About N-(pyridin-3-ylmethyl)-2-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]ethanamine

N-(pyridin-3-ylmethyl)-2-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]ethanamine (PubChem CID 20666891) has the molecular formula C35H37N3OS and a molecular weight of 547.77 g/mol. Its IUPAC name is N-(pyridin-3-ylmethyl)-2-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]ethanamine.

Molecular Properties

• Compound Name: N-(pyridin-3-ylmethyl)-2-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]ethanamine
• PubChem CID: 20666891
• Molecular Formula: C35H37N3OS
• Molecular Weight: 547.77 g/mol
• Exact Mass: 547.27
• IUPAC Name: N-(pyridin-3-ylmethyl)-2-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]ethanamine
• SMILES: c1cncc(CNCCc2ccc(-c3sc4ccccc4c3Cc3ccc(OCCN4CCCC4)cc3)cc2)c1
• InChI: InChI=1S/C35H37N3OS/c1-2-8-34-32(7-1)33(24-28-11-15-31(16-12-28)39-23-22-38-20-3-4-21-38)35(40-34)30-13-9-27(10-14-30)17-19-37-26-29-6-5-18-36-25-29/h1-2,5-16,18,25,37H,3-4,17,19-24,26H2
• InChIKey: NNEBENPFLKFYAA-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 37.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.77
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(pyridin-3-ylmethyl)-2-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]ethanamine?

The IUPAC name of N-(pyridin-3-ylmethyl)-2-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]ethanamine (CID 20666891) is N-(pyridin-3-ylmethyl)-2-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]ethanamine.

What is the SMILES notation for N-(pyridin-3-ylmethyl)-2-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]ethanamine?

The canonical SMILES for N-(pyridin-3-ylmethyl)-2-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]ethanamine is c1cncc(CNCCc2ccc(-c3sc4ccccc4c3Cc3ccc(OCCN4CCCC4)cc3)cc2)c1.

What is the InChIKey of N-(pyridin-3-ylmethyl)-2-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]ethanamine?

The InChIKey is NNEBENPFLKFYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N3OS/c1-2-8-34-32(7-1)33(24-28-11-15-31(16-12-28)39-23-22-38-20-3-4-21-38)35(40-34)30-13-9-27(10-14-30)17-19-37-26-29-6-5-18-36-25-29/h1-2,5-16,18,25,37H,3-4,17,19-24,26H2.

What are the key properties of N-(pyridin-3-ylmethyl)-2-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]ethanamine?

N-(pyridin-3-ylmethyl)-2-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]ethanamine has a molecular weight of 547.77 g/mol, XLogP of 7.36, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(pyridin-3-ylmethyl)-2-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]ethanamine is sourced from PubChem (CID 20666891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).