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

C27H25N3OS — CID 10203588

IUPAC2-[5-[2-(diethylaminomethyl)thiophen-3-yl]-2-oxo-1-phenyl-3-pyridinyl]benzonitrile
SMILESCCN(CC)Cc1sccc1-c1cc(-c2ccccc2C#N)c(=O)n(-c2ccccc2)c1
InChIInChI=1S/C27H25N3OS/c1-3-29(4-2)19-26-24(14-15-32-26)21-16-25(23-13-9-8-10-20(23)17-28)27(31)30(18-21)22-11-6-5-7-12-22/h5-16,18H,3-4,19H2,1-2H3
InChIKeyJTSHGRSOCKDKSD-UHFFFAOYSA-N
MW439.58 g/mol
LogP5.95
Rot. Bonds7

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

2-[5-[2-(diethylaminomethyl)thiophen-3-yl]-2-oxo-1-phenyl-3-pyridinyl]benzonitrile (PubChem CID 10203588) has the molecular formula C27H25N3OS and a molecular weight of 439.58 g/mol. Its IUPAC name is 2-[5-[2-(diethylaminomethyl)thiophen-3-yl]-2-oxo-1-phenyl-3-pyridinyl]benzonitrile.

Molecular Properties

Compound Name2-[5-[2-(diethylaminomethyl)thiophen-3-yl]-2-oxo-1-phenyl-3-pyridinyl]benzonitrile
PubChem CID10203588
Molecular FormulaC27H25N3OS
Molecular Weight439.58 g/mol
Exact Mass439.17
IUPAC Name2-[5-[2-(diethylaminomethyl)thiophen-3-yl]-2-oxo-1-phenyl-3-pyridinyl]benzonitrile
SMILESCCN(CC)Cc1sccc1-c1cc(-c2ccccc2C#N)c(=O)n(-c2ccccc2)c1
InChIInChI=1S/C27H25N3OS/c1-3-29(4-2)19-26-24(14-15-32-26)21-16-25(23-13-9-8-10-20(23)17-28)27(31)30(18-21)22-11-6-5-7-12-22/h5-16,18H,3-4,19H2,1-2H3
InChIKeyJTSHGRSOCKDKSD-UHFFFAOYSA-N
XLogP5.95
TPSA49.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.58
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(diethylaminomethyl)thiophen-3-yl]-2-oxo-1-phenyl-3-pyridinyl]benzonitrile?
The IUPAC name of 2-[5-[2-(diethylaminomethyl)thiophen-3-yl]-2-oxo-1-phenyl-3-pyridinyl]benzonitrile (CID 10203588) is 2-[5-[2-(diethylaminomethyl)thiophen-3-yl]-2-oxo-1-phenyl-3-pyridinyl]benzonitrile.
What is the SMILES notation for 2-[5-[2-(diethylaminomethyl)thiophen-3-yl]-2-oxo-1-phenyl-3-pyridinyl]benzonitrile?
The canonical SMILES for 2-[5-[2-(diethylaminomethyl)thiophen-3-yl]-2-oxo-1-phenyl-3-pyridinyl]benzonitrile is CCN(CC)Cc1sccc1-c1cc(-c2ccccc2C#N)c(=O)n(-c2ccccc2)c1.
What is the InChIKey of 2-[5-[2-(diethylaminomethyl)thiophen-3-yl]-2-oxo-1-phenyl-3-pyridinyl]benzonitrile?
The InChIKey is JTSHGRSOCKDKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3OS/c1-3-29(4-2)19-26-24(14-15-32-26)21-16-25(23-13-9-8-10-20(23)17-28)27(31)30(18-21)22-11-6-5-7-12-22/h5-16,18H,3-4,19H2,1-2H3.
What are the key properties of 2-[5-[2-(diethylaminomethyl)thiophen-3-yl]-2-oxo-1-phenyl-3-pyridinyl]benzonitrile?
2-[5-[2-(diethylaminomethyl)thiophen-3-yl]-2-oxo-1-phenyl-3-pyridinyl]benzonitrile has a molecular weight of 439.58 g/mol, XLogP of 5.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(diethylaminomethyl)thiophen-3-yl]-2-oxo-1-phenyl-3-pyridinyl]benzonitrile is sourced from PubChem (CID 10203588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).