2-[1-(3-oxo-3-thiophen-2-ylprop-1-en-2-yl)-2-pyridinylidene]propanedinitrile

C15H9N3OS — CID 170265376

IUPAC2-[1-(3-oxo-3-thiophen-2-ylprop-1-en-2-yl)-2-pyridinylidene]propanedinitrile
SMILESC=C(C(=O)c1cccs1)N1C=CC=CC1=C(C#N)C#N
InChIInChI=1S/C15H9N3OS/c1-11(15(19)14-6-4-8-20-14)18-7-3-2-5-13(18)12(9-16)10-17/h2-8H,1H2
InChIKeyRQNNJDYLSDNVER-UHFFFAOYSA-N
MW279.32 g/mol
LogP3.13
Rot. Bonds3

About 2-[1-(3-oxo-3-thiophen-2-ylprop-1-en-2-yl)-2-pyridinylidene]propanedinitrile

2-[1-(3-oxo-3-thiophen-2-ylprop-1-en-2-yl)-2-pyridinylidene]propanedinitrile (PubChem CID 170265376) has the molecular formula C15H9N3OS and a molecular weight of 279.32 g/mol. Its IUPAC name is 2-[1-(3-oxo-3-thiophen-2-ylprop-1-en-2-yl)-2-pyridinylidene]propanedinitrile.

Molecular Properties

Compound Name2-[1-(3-oxo-3-thiophen-2-ylprop-1-en-2-yl)-2-pyridinylidene]propanedinitrile
PubChem CID170265376
Molecular FormulaC15H9N3OS
Molecular Weight279.32 g/mol
Exact Mass279.05
IUPAC Name2-[1-(3-oxo-3-thiophen-2-ylprop-1-en-2-yl)-2-pyridinylidene]propanedinitrile
SMILESC=C(C(=O)c1cccs1)N1C=CC=CC1=C(C#N)C#N
InChIInChI=1S/C15H9N3OS/c1-11(15(19)14-6-4-8-20-14)18-7-3-2-5-13(18)12(9-16)10-17/h2-8H,1H2
InChIKeyRQNNJDYLSDNVER-UHFFFAOYSA-N
XLogP3.13
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[1-[(Z)-1-(4-ethoxyphenyl)-3-oxo-3-thiophen-2-ylprop-1-en-2-yl]-2-pyridinylidene]propanedinitrile
CID 6372164
(2Z)-2-hydrazinylidene-3-oxo-3-thiophen-2-ylpropanenitrile
CID 177341652
ethene;2-(1-thiophen-2-ylethenyl)thiophene
CID 174797517
2-phenyl-1-thiophen-2-ylprop-2-en-1-one
CID 3007406
3-methyl-2-thiophen-2-ylbut-2-enenitrile
CID 82074725
1-phenyl-2-thiophen-2-ylethane-1,2-dione
CID 2175267
1-pyrrol-1-yl-2-thiophen-2-ylethane-1,2-dione
CID 174641715
N,N-bis(cyanomethyl)thiophene-2-carboxamide
CID 710672
1-(azepan-1-yl)-2-thiophen-2-ylethane-1,2-dione
CID 82116951
sodium thiophene-2-carboxylate
CID 23672340
formaldehyde;thiophene-2-carboxylic acid
CID 158716916
N-(4-cyanophenyl)-2-oxo-2-thiophen-2-ylacetamide
CID 82120465

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-oxo-3-thiophen-2-ylprop-1-en-2-yl)-2-pyridinylidene]propanedinitrile?
The IUPAC name of 2-[1-(3-oxo-3-thiophen-2-ylprop-1-en-2-yl)-2-pyridinylidene]propanedinitrile (CID 170265376) is 2-[1-(3-oxo-3-thiophen-2-ylprop-1-en-2-yl)-2-pyridinylidene]propanedinitrile.
What is the SMILES notation for 2-[1-(3-oxo-3-thiophen-2-ylprop-1-en-2-yl)-2-pyridinylidene]propanedinitrile?
The canonical SMILES for 2-[1-(3-oxo-3-thiophen-2-ylprop-1-en-2-yl)-2-pyridinylidene]propanedinitrile is C=C(C(=O)c1cccs1)N1C=CC=CC1=C(C#N)C#N.
What is the InChIKey of 2-[1-(3-oxo-3-thiophen-2-ylprop-1-en-2-yl)-2-pyridinylidene]propanedinitrile?
The InChIKey is RQNNJDYLSDNVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N3OS/c1-11(15(19)14-6-4-8-20-14)18-7-3-2-5-13(18)12(9-16)10-17/h2-8H,1H2.
What are the key properties of 2-[1-(3-oxo-3-thiophen-2-ylprop-1-en-2-yl)-2-pyridinylidene]propanedinitrile?
2-[1-(3-oxo-3-thiophen-2-ylprop-1-en-2-yl)-2-pyridinylidene]propanedinitrile has a molecular weight of 279.32 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-oxo-3-thiophen-2-ylprop-1-en-2-yl)-2-pyridinylidene]propanedinitrile is sourced from PubChem (CID 170265376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).