2-[[4-[(2-cyanothiophen-3-yl)methoxy]phenyl]methylidene]propanedinitrile

C16H9N3OS — CID 2740194

IUPAC2-[[4-[(2-cyanothiophen-3-yl)methoxy]phenyl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1ccc(OCc2ccsc2C#N)cc1
InChIInChI=1S/C16H9N3OS/c17-8-13(9-18)7-12-1-3-15(4-2-12)20-11-14-5-6-21-16(14)10-19/h1-7H,11H2
InChIKeyRLGNFKSOSQGBCK-UHFFFAOYSA-N
MW291.34 g/mol
LogP3.63
Rot. Bonds4

About 2-[[4-[(2-cyanothiophen-3-yl)methoxy]phenyl]methylidene]propanedinitrile

2-[[4-[(2-cyanothiophen-3-yl)methoxy]phenyl]methylidene]propanedinitrile (PubChem CID 2740194) has the molecular formula C16H9N3OS and a molecular weight of 291.34 g/mol. Its IUPAC name is 2-[[4-[(2-cyanothiophen-3-yl)methoxy]phenyl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-[(2-cyanothiophen-3-yl)methoxy]phenyl]methylidene]propanedinitrile
PubChem CID2740194
Molecular FormulaC16H9N3OS
Molecular Weight291.34 g/mol
Exact Mass291.05
IUPAC Name2-[[4-[(2-cyanothiophen-3-yl)methoxy]phenyl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1ccc(OCc2ccsc2C#N)cc1
InChIInChI=1S/C16H9N3OS/c17-8-13(9-18)7-12-1-3-15(4-2-12)20-11-14-5-6-21-16(14)10-19/h1-7H,11H2
InChIKeyRLGNFKSOSQGBCK-UHFFFAOYSA-N
XLogP3.63
TPSA80.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 53.63
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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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-cyanothiophen-3-yl)methoxy]phenyl]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-[(2-cyanothiophen-3-yl)methoxy]phenyl]methylidene]propanedinitrile (CID 2740194) is 2-[[4-[(2-cyanothiophen-3-yl)methoxy]phenyl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-[(2-cyanothiophen-3-yl)methoxy]phenyl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-[(2-cyanothiophen-3-yl)methoxy]phenyl]methylidene]propanedinitrile is N#CC(C#N)=Cc1ccc(OCc2ccsc2C#N)cc1.
What is the InChIKey of 2-[[4-[(2-cyanothiophen-3-yl)methoxy]phenyl]methylidene]propanedinitrile?
The InChIKey is RLGNFKSOSQGBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9N3OS/c17-8-13(9-18)7-12-1-3-15(4-2-12)20-11-14-5-6-21-16(14)10-19/h1-7H,11H2.
What are the key properties of 2-[[4-[(2-cyanothiophen-3-yl)methoxy]phenyl]methylidene]propanedinitrile?
2-[[4-[(2-cyanothiophen-3-yl)methoxy]phenyl]methylidene]propanedinitrile has a molecular weight of 291.34 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2-cyanothiophen-3-yl)methoxy]phenyl]methylidene]propanedinitrile is sourced from PubChem (CID 2740194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).