2-(3-dibutoxyphosphoryl-1-benzothiophen-2-yl)pyridine

C21H26NO3PS — CID 102435794

IUPAC2-(3-dibutoxyphosphoryl-1-benzothiophen-2-yl)pyridine
SMILESCCCCOP(=O)(OCCCC)c1c(-c2ccccn2)sc2ccccc12
InChIInChI=1S/C21H26NO3PS/c1-3-5-15-24-26(23,25-16-6-4-2)20-17-11-7-8-13-19(17)27-21(20)18-12-9-10-14-22-18/h7-14H,3-6,15-16H2,1-2H3
InChIKeyMRFPLFRZWOZNBO-UHFFFAOYSA-N
MW403.48 g/mol
LogP6.42
Rot. Bonds10

About 2-(3-dibutoxyphosphoryl-1-benzothiophen-2-yl)pyridine

2-(3-dibutoxyphosphoryl-1-benzothiophen-2-yl)pyridine (PubChem CID 102435794) has the molecular formula C21H26NO3PS and a molecular weight of 403.48 g/mol. Its IUPAC name is 2-(3-dibutoxyphosphoryl-1-benzothiophen-2-yl)pyridine.

Molecular Properties

Compound Name2-(3-dibutoxyphosphoryl-1-benzothiophen-2-yl)pyridine
PubChem CID102435794
Molecular FormulaC21H26NO3PS
Molecular Weight403.48 g/mol
Exact Mass403.14
IUPAC Name2-(3-dibutoxyphosphoryl-1-benzothiophen-2-yl)pyridine
SMILESCCCCOP(=O)(OCCCC)c1c(-c2ccccn2)sc2ccccc12
InChIInChI=1S/C21H26NO3PS/c1-3-5-15-24-26(23,25-16-6-4-2)20-17-11-7-8-13-19(17)27-21(20)18-12-9-10-14-22-18/h7-14H,3-6,15-16H2,1-2H3
InChIKeyMRFPLFRZWOZNBO-UHFFFAOYSA-N
XLogP6.42
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.48
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(3-dibutoxyphosphoryl-1-benzothiophen-2-yl)pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-dibutoxyphosphoryl-1-benzothiophen-2-yl)pyridine?
The IUPAC name of 2-(3-dibutoxyphosphoryl-1-benzothiophen-2-yl)pyridine (CID 102435794) is 2-(3-dibutoxyphosphoryl-1-benzothiophen-2-yl)pyridine.
What is the SMILES notation for 2-(3-dibutoxyphosphoryl-1-benzothiophen-2-yl)pyridine?
The canonical SMILES for 2-(3-dibutoxyphosphoryl-1-benzothiophen-2-yl)pyridine is CCCCOP(=O)(OCCCC)c1c(-c2ccccn2)sc2ccccc12.
What is the InChIKey of 2-(3-dibutoxyphosphoryl-1-benzothiophen-2-yl)pyridine?
The InChIKey is MRFPLFRZWOZNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26NO3PS/c1-3-5-15-24-26(23,25-16-6-4-2)20-17-11-7-8-13-19(17)27-21(20)18-12-9-10-14-22-18/h7-14H,3-6,15-16H2,1-2H3.
What are the key properties of 2-(3-dibutoxyphosphoryl-1-benzothiophen-2-yl)pyridine?
2-(3-dibutoxyphosphoryl-1-benzothiophen-2-yl)pyridine has a molecular weight of 403.48 g/mol, XLogP of 6.42, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-dibutoxyphosphoryl-1-benzothiophen-2-yl)pyridine is sourced from PubChem (CID 102435794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).