2-(3-oxo-3-phenyl-1-thiophen-2-ylpropyl)-N,N'-dipyridin-2-ylpropanediamide

C26H22N4O3S — CID 127029637

IUPAC2-(3-oxo-3-phenyl-1-thiophen-2-ylpropyl)-N,N'-dipyridin-2-ylpropanediamide
SMILESO=C(CC(c1cccs1)C(C(=O)Nc1ccccn1)C(=O)Nc1ccccn1)c1ccccc1
InChIInChI=1S/C26H22N4O3S/c31-20(18-9-2-1-3-10-18)17-19(21-11-8-16-34-21)24(25(32)29-22-12-4-6-14-27-22)26(33)30-23-13-5-7-15-28-23/h1-16,19,24H,17H2,(H,27,29,32)(H,28,30,33)
InChIKeyYRMLKHSYNCWQNR-UHFFFAOYSA-N
MW470.55 g/mol
LogP4.79
Rot. Bonds9

About 2-(3-oxo-3-phenyl-1-thiophen-2-ylpropyl)-N,N'-dipyridin-2-ylpropanediamide

2-(3-oxo-3-phenyl-1-thiophen-2-ylpropyl)-N,N'-dipyridin-2-ylpropanediamide (PubChem CID 127029637) has the molecular formula C26H22N4O3S and a molecular weight of 470.55 g/mol. Its IUPAC name is 2-(3-oxo-3-phenyl-1-thiophen-2-ylpropyl)-N,N'-dipyridin-2-ylpropanediamide.

Molecular Properties

Compound Name2-(3-oxo-3-phenyl-1-thiophen-2-ylpropyl)-N,N'-dipyridin-2-ylpropanediamide
PubChem CID127029637
Molecular FormulaC26H22N4O3S
Molecular Weight470.55 g/mol
Exact Mass470.14
IUPAC Name2-(3-oxo-3-phenyl-1-thiophen-2-ylpropyl)-N,N'-dipyridin-2-ylpropanediamide
SMILESO=C(CC(c1cccs1)C(C(=O)Nc1ccccn1)C(=O)Nc1ccccn1)c1ccccc1
InChIInChI=1S/C26H22N4O3S/c31-20(18-9-2-1-3-10-18)17-19(21-11-8-16-34-21)24(25(32)29-22-12-4-6-14-27-22)26(33)30-23-13-5-7-15-28-23/h1-16,19,24H,17H2,(H,27,29,32)(H,28,30,33)
InChIKeyYRMLKHSYNCWQNR-UHFFFAOYSA-N
XLogP4.79
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-(3-oxo-3-phenyl-1-thiophen-2-ylpropyl)-N,N'-dipyridin-2-ylpropanediamide 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-oxo-3-phenyl-1-thiophen-2-ylpropyl)-N,N'-dipyridin-2-ylpropanediamide?
The IUPAC name of 2-(3-oxo-3-phenyl-1-thiophen-2-ylpropyl)-N,N'-dipyridin-2-ylpropanediamide (CID 127029637) is 2-(3-oxo-3-phenyl-1-thiophen-2-ylpropyl)-N,N'-dipyridin-2-ylpropanediamide.
What is the SMILES notation for 2-(3-oxo-3-phenyl-1-thiophen-2-ylpropyl)-N,N'-dipyridin-2-ylpropanediamide?
The canonical SMILES for 2-(3-oxo-3-phenyl-1-thiophen-2-ylpropyl)-N,N'-dipyridin-2-ylpropanediamide is O=C(CC(c1cccs1)C(C(=O)Nc1ccccn1)C(=O)Nc1ccccn1)c1ccccc1.
What is the InChIKey of 2-(3-oxo-3-phenyl-1-thiophen-2-ylpropyl)-N,N'-dipyridin-2-ylpropanediamide?
The InChIKey is YRMLKHSYNCWQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O3S/c31-20(18-9-2-1-3-10-18)17-19(21-11-8-16-34-21)24(25(32)29-22-12-4-6-14-27-22)26(33)30-23-13-5-7-15-28-23/h1-16,19,24H,17H2,(H,27,29,32)(H,28,30,33).
What are the key properties of 2-(3-oxo-3-phenyl-1-thiophen-2-ylpropyl)-N,N'-dipyridin-2-ylpropanediamide?
2-(3-oxo-3-phenyl-1-thiophen-2-ylpropyl)-N,N'-dipyridin-2-ylpropanediamide has a molecular weight of 470.55 g/mol, XLogP of 4.79, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-3-phenyl-1-thiophen-2-ylpropyl)-N,N'-dipyridin-2-ylpropanediamide is sourced from PubChem (CID 127029637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).