2-[[4-(5-morpholin-4-ylthiophen-2-yl)phenyl]methylidene]propanedinitrile

C18H15N3OS — CID 10734554

IUPAC2-[[4-(5-morpholin-4-ylthiophen-2-yl)phenyl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1ccc(-c2ccc(N3CCOCC3)s2)cc1
InChIInChI=1S/C18H15N3OS/c19-12-15(13-20)11-14-1-3-16(4-2-14)17-5-6-18(23-17)21-7-9-22-10-8-21/h1-6,11H,7-10H2
InChIKeyWHQZDEWPBXOBBS-UHFFFAOYSA-N
MW321.41 g/mol
LogP3.68
Rot. Bonds3

About 2-[[4-(5-morpholin-4-ylthiophen-2-yl)phenyl]methylidene]propanedinitrile

2-[[4-(5-morpholin-4-ylthiophen-2-yl)phenyl]methylidene]propanedinitrile (PubChem CID 10734554) has the molecular formula C18H15N3OS and a molecular weight of 321.41 g/mol. Its IUPAC name is 2-[[4-(5-morpholin-4-ylthiophen-2-yl)phenyl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-(5-morpholin-4-ylthiophen-2-yl)phenyl]methylidene]propanedinitrile
PubChem CID10734554
Molecular FormulaC18H15N3OS
Molecular Weight321.41 g/mol
Exact Mass321.09
IUPAC Name2-[[4-(5-morpholin-4-ylthiophen-2-yl)phenyl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1ccc(-c2ccc(N3CCOCC3)s2)cc1
InChIInChI=1S/C18H15N3OS/c19-12-15(13-20)11-14-1-3-16(4-2-14)17-5-6-18(23-17)21-7-9-22-10-8-21/h1-6,11H,7-10H2
InChIKeyWHQZDEWPBXOBBS-UHFFFAOYSA-N
XLogP3.68
TPSA60.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

4-(5-morpholin-4-ylthiophen-2-yl)morpholine
CID 121007846
3-(4-morpholin-4-ylphenyl)-2-phenylprop-2-enenitrile
CID 892246
2-[(4-chloro-2-morpholin-4-yl-1,3-thiazol-5-yl)methylidene]propanedinitrile
CID 15425570
(E)-3-(4-methylphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 40556389
2-[(5-morpholin-4-ylthiadiazol-4-yl)methylidene]propanedinitrile
CID 1499116
13-[4-[5-[(Z)-2-isocyano-2-(4-methylphenyl)ethenyl]thiophen-2-yl]phenyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane
CID 165030444
2-[(2-morpholin-4-ylquinolin-1-ium-3-yl)methylidene]propanedinitrile
CID 7367365
(E)-2-cyano-N-methyl-3-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 7824488
4-[[5-(4-ethenylphenyl)thiophen-2-yl]methyl]morpholine
CID 143391178
(Z)-2-cyano-N-(4-morpholin-4-ylphenyl)-3-(4-phenylphenyl)prop-2-enamide
CID 2121496
[3-[5-(4-formylphenyl)thiophen-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl morpholine-4-carboxylate
CID 10112593
(Z)-3-[4-[(E)-2-cyano-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)ethenyl]phenyl]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile
CID 99708009

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(5-morpholin-4-ylthiophen-2-yl)phenyl]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-(5-morpholin-4-ylthiophen-2-yl)phenyl]methylidene]propanedinitrile (CID 10734554) is 2-[[4-(5-morpholin-4-ylthiophen-2-yl)phenyl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-(5-morpholin-4-ylthiophen-2-yl)phenyl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-(5-morpholin-4-ylthiophen-2-yl)phenyl]methylidene]propanedinitrile is N#CC(C#N)=Cc1ccc(-c2ccc(N3CCOCC3)s2)cc1.
What is the InChIKey of 2-[[4-(5-morpholin-4-ylthiophen-2-yl)phenyl]methylidene]propanedinitrile?
The InChIKey is WHQZDEWPBXOBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3OS/c19-12-15(13-20)11-14-1-3-16(4-2-14)17-5-6-18(23-17)21-7-9-22-10-8-21/h1-6,11H,7-10H2.
What are the key properties of 2-[[4-(5-morpholin-4-ylthiophen-2-yl)phenyl]methylidene]propanedinitrile?
2-[[4-(5-morpholin-4-ylthiophen-2-yl)phenyl]methylidene]propanedinitrile has a molecular weight of 321.41 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(5-morpholin-4-ylthiophen-2-yl)phenyl]methylidene]propanedinitrile is sourced from PubChem (CID 10734554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).