2-[5-[2-[2-(diethylamino)ethyl]thiophen-3-yl]-2-oxo-1-phenyl-3-pyridinyl]benzonitrile

C28H27N3OS — CID 68976111

IUPAC2-[5-[2-[2-(diethylamino)ethyl]thiophen-3-yl]-2-oxo-1-phenyl-3-pyridinyl]benzonitrile
SMILESCCN(CC)CCc1sccc1-c1cc(-c2ccccc2C#N)c(=O)n(-c2ccccc2)c1
InChIInChI=1S/C28H27N3OS/c1-3-30(4-2)16-14-27-25(15-17-33-27)22-18-26(24-13-9-8-10-21(24)19-29)28(32)31(20-22)23-11-6-5-7-12-23/h5-13,15,17-18,20H,3-4,14,16H2,1-2H3
InChIKeyHBVZFGVHWXGFDU-UHFFFAOYSA-N
MW453.61 g/mol
LogP5.99
Rot. Bonds8

About 2-[5-[2-[2-(diethylamino)ethyl]thiophen-3-yl]-2-oxo-1-phenyl-3-pyridinyl]benzonitrile

2-[5-[2-[2-(diethylamino)ethyl]thiophen-3-yl]-2-oxo-1-phenyl-3-pyridinyl]benzonitrile (PubChem CID 68976111) has the molecular formula C28H27N3OS and a molecular weight of 453.61 g/mol. Its IUPAC name is 2-[5-[2-[2-(diethylamino)ethyl]thiophen-3-yl]-2-oxo-1-phenyl-3-pyridinyl]benzonitrile.

Molecular Properties

Compound Name2-[5-[2-[2-(diethylamino)ethyl]thiophen-3-yl]-2-oxo-1-phenyl-3-pyridinyl]benzonitrile
PubChem CID68976111
Molecular FormulaC28H27N3OS
Molecular Weight453.61 g/mol
Exact Mass453.19
IUPAC Name2-[5-[2-[2-(diethylamino)ethyl]thiophen-3-yl]-2-oxo-1-phenyl-3-pyridinyl]benzonitrile
SMILESCCN(CC)CCc1sccc1-c1cc(-c2ccccc2C#N)c(=O)n(-c2ccccc2)c1
InChIInChI=1S/C28H27N3OS/c1-3-30(4-2)16-14-27-25(15-17-33-27)22-18-26(24-13-9-8-10-21(24)19-29)28(32)31(20-22)23-11-6-5-7-12-23/h5-13,15,17-18,20H,3-4,14,16H2,1-2H3
InChIKeyHBVZFGVHWXGFDU-UHFFFAOYSA-N
XLogP5.99
TPSA49.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.61
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[5-[2-[2-(diethylamino)ethyl]thiophen-3-yl]-2-oxo-1-phenyl-3-pyridinyl]benzonitrile 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-[5-[2-[2-(diethylamino)ethyl]thiophen-3-yl]-2-oxo-1-phenyl-3-pyridinyl]benzonitrile?
The IUPAC name of 2-[5-[2-[2-(diethylamino)ethyl]thiophen-3-yl]-2-oxo-1-phenyl-3-pyridinyl]benzonitrile (CID 68976111) is 2-[5-[2-[2-(diethylamino)ethyl]thiophen-3-yl]-2-oxo-1-phenyl-3-pyridinyl]benzonitrile.
What is the SMILES notation for 2-[5-[2-[2-(diethylamino)ethyl]thiophen-3-yl]-2-oxo-1-phenyl-3-pyridinyl]benzonitrile?
The canonical SMILES for 2-[5-[2-[2-(diethylamino)ethyl]thiophen-3-yl]-2-oxo-1-phenyl-3-pyridinyl]benzonitrile is CCN(CC)CCc1sccc1-c1cc(-c2ccccc2C#N)c(=O)n(-c2ccccc2)c1.
What is the InChIKey of 2-[5-[2-[2-(diethylamino)ethyl]thiophen-3-yl]-2-oxo-1-phenyl-3-pyridinyl]benzonitrile?
The InChIKey is HBVZFGVHWXGFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3OS/c1-3-30(4-2)16-14-27-25(15-17-33-27)22-18-26(24-13-9-8-10-21(24)19-29)28(32)31(20-22)23-11-6-5-7-12-23/h5-13,15,17-18,20H,3-4,14,16H2,1-2H3.
What are the key properties of 2-[5-[2-[2-(diethylamino)ethyl]thiophen-3-yl]-2-oxo-1-phenyl-3-pyridinyl]benzonitrile?
2-[5-[2-[2-(diethylamino)ethyl]thiophen-3-yl]-2-oxo-1-phenyl-3-pyridinyl]benzonitrile has a molecular weight of 453.61 g/mol, XLogP of 5.99, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[2-(diethylamino)ethyl]thiophen-3-yl]-2-oxo-1-phenyl-3-pyridinyl]benzonitrile is sourced from PubChem (CID 68976111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).