1-[(3-cyanophenyl)methyl]-2-oxo-6-thiophen-2-ylpyridine-3-carbonitrile

C18H11N3OS — CID 94751210

IUPAC1-[(3-cyanophenyl)methyl]-2-oxo-6-thiophen-2-ylpyridine-3-carbonitrile
SMILESN#Cc1cccc(Cn2c(-c3cccs3)ccc(C#N)c2=O)c1
InChIInChI=1S/C18H11N3OS/c19-10-13-3-1-4-14(9-13)12-21-16(17-5-2-8-23-17)7-6-15(11-20)18(21)22/h1-9H,12H2
InChIKeyMTDGEQPXKBMXJY-UHFFFAOYSA-N
MW317.37 g/mol
LogP3.37
Rot. Bonds3

About 1-[(3-cyanophenyl)methyl]-2-oxo-6-thiophen-2-ylpyridine-3-carbonitrile

1-[(3-cyanophenyl)methyl]-2-oxo-6-thiophen-2-ylpyridine-3-carbonitrile (PubChem CID 94751210) has the molecular formula C18H11N3OS and a molecular weight of 317.37 g/mol. Its IUPAC name is 1-[(3-cyanophenyl)methyl]-2-oxo-6-thiophen-2-ylpyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[(3-cyanophenyl)methyl]-2-oxo-6-thiophen-2-ylpyridine-3-carbonitrile
PubChem CID94751210
Molecular FormulaC18H11N3OS
Molecular Weight317.37 g/mol
Exact Mass317.06
IUPAC Name1-[(3-cyanophenyl)methyl]-2-oxo-6-thiophen-2-ylpyridine-3-carbonitrile
SMILESN#Cc1cccc(Cn2c(-c3cccs3)ccc(C#N)c2=O)c1
InChIInChI=1S/C18H11N3OS/c19-10-13-3-1-4-14(9-13)12-21-16(17-5-2-8-23-17)7-6-15(11-20)18(21)22/h1-9H,12H2
InChIKeyMTDGEQPXKBMXJY-UHFFFAOYSA-N
XLogP3.37
TPSA69.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-methylpropyl)-2-oxo-6-thiophen-2-ylpyridine-3-carbonitrile
CID 82516710
1-[(3-cyanophenyl)methyl]-2-oxopyridine-3-carbonitrile
CID 103893869
2-(3-cyano-2-oxo-6-thiophen-2-yl-1-pyridinyl)butanoic acid
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3-[[2-(morpholin-4-ylmethyl)-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl]methyl]benzonitrile
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3-[(3-ethyl-2-oxobenzimidazol-1-yl)methyl]benzonitrile
CID 115576478
3-[(3-methyl-2-oxobenzimidazol-1-yl)methyl]benzonitrile
CID 115576424
2,5-dithiophen-2-ylbenzene-1,4-dicarbonitrile
CID 3632903
3-(thiophen-2-ylsulfonylmethyl)benzonitrile
CID 2819655
N-[(3-cyanophenyl)methyl]-N-methylthiophene-2-carboxamide
CID 47161979
3-[(2,4-dioxo-3,1-benzoxazin-1-yl)methyl]benzonitrile
CID 141139474
3-[(2,4,5-trioxo-3-propylimidazolidin-1-yl)methyl]benzonitrile
CID 8626667

Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyanophenyl)methyl]-2-oxo-6-thiophen-2-ylpyridine-3-carbonitrile?
The IUPAC name of 1-[(3-cyanophenyl)methyl]-2-oxo-6-thiophen-2-ylpyridine-3-carbonitrile (CID 94751210) is 1-[(3-cyanophenyl)methyl]-2-oxo-6-thiophen-2-ylpyridine-3-carbonitrile.
What is the SMILES notation for 1-[(3-cyanophenyl)methyl]-2-oxo-6-thiophen-2-ylpyridine-3-carbonitrile?
The canonical SMILES for 1-[(3-cyanophenyl)methyl]-2-oxo-6-thiophen-2-ylpyridine-3-carbonitrile is N#Cc1cccc(Cn2c(-c3cccs3)ccc(C#N)c2=O)c1.
What is the InChIKey of 1-[(3-cyanophenyl)methyl]-2-oxo-6-thiophen-2-ylpyridine-3-carbonitrile?
The InChIKey is MTDGEQPXKBMXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N3OS/c19-10-13-3-1-4-14(9-13)12-21-16(17-5-2-8-23-17)7-6-15(11-20)18(21)22/h1-9H,12H2.
What are the key properties of 1-[(3-cyanophenyl)methyl]-2-oxo-6-thiophen-2-ylpyridine-3-carbonitrile?
1-[(3-cyanophenyl)methyl]-2-oxo-6-thiophen-2-ylpyridine-3-carbonitrile has a molecular weight of 317.37 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyanophenyl)methyl]-2-oxo-6-thiophen-2-ylpyridine-3-carbonitrile is sourced from PubChem (CID 94751210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).