2-[[4-methoxy-2-(pyridin-2-ylsulfanylmethyl)phenyl]methylidene]propanedinitrile

C17H13N3OS — CID 873338

IUPAC2-[[4-methoxy-2-(pyridin-2-ylsulfanylmethyl)phenyl]methylidene]propanedinitrile
SMILESCOc1ccc(C=C(C#N)C#N)c(CSc2ccccn2)c1
InChIInChI=1S/C17H13N3OS/c1-21-16-6-5-14(8-13(10-18)11-19)15(9-16)12-22-17-4-2-3-7-20-17/h2-9H,12H2,1H3
InChIKeyKNXILUICPKDVBI-UHFFFAOYSA-N
MW307.38 g/mol
LogP3.81
Rot. Bonds5

About 2-[[4-methoxy-2-(pyridin-2-ylsulfanylmethyl)phenyl]methylidene]propanedinitrile

2-[[4-methoxy-2-(pyridin-2-ylsulfanylmethyl)phenyl]methylidene]propanedinitrile (PubChem CID 873338) has the molecular formula C17H13N3OS and a molecular weight of 307.38 g/mol. Its IUPAC name is 2-[[4-methoxy-2-(pyridin-2-ylsulfanylmethyl)phenyl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-methoxy-2-(pyridin-2-ylsulfanylmethyl)phenyl]methylidene]propanedinitrile
PubChem CID873338
Molecular FormulaC17H13N3OS
Molecular Weight307.38 g/mol
Exact Mass307.08
IUPAC Name2-[[4-methoxy-2-(pyridin-2-ylsulfanylmethyl)phenyl]methylidene]propanedinitrile
SMILESCOc1ccc(C=C(C#N)C#N)c(CSc2ccccn2)c1
InChIInChI=1S/C17H13N3OS/c1-21-16-6-5-14(8-13(10-18)11-19)15(9-16)12-22-17-4-2-3-7-20-17/h2-9H,12H2,1H3
InChIKeyKNXILUICPKDVBI-UHFFFAOYSA-N
XLogP3.81
TPSA69.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 53.81
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-methoxy-2-(pyridin-2-ylsulfanylmethyl)phenyl]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-methoxy-2-(pyridin-2-ylsulfanylmethyl)phenyl]methylidene]propanedinitrile (CID 873338) is 2-[[4-methoxy-2-(pyridin-2-ylsulfanylmethyl)phenyl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-methoxy-2-(pyridin-2-ylsulfanylmethyl)phenyl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-methoxy-2-(pyridin-2-ylsulfanylmethyl)phenyl]methylidene]propanedinitrile is COc1ccc(C=C(C#N)C#N)c(CSc2ccccn2)c1.
What is the InChIKey of 2-[[4-methoxy-2-(pyridin-2-ylsulfanylmethyl)phenyl]methylidene]propanedinitrile?
The InChIKey is KNXILUICPKDVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3OS/c1-21-16-6-5-14(8-13(10-18)11-19)15(9-16)12-22-17-4-2-3-7-20-17/h2-9H,12H2,1H3.
What are the key properties of 2-[[4-methoxy-2-(pyridin-2-ylsulfanylmethyl)phenyl]methylidene]propanedinitrile?
2-[[4-methoxy-2-(pyridin-2-ylsulfanylmethyl)phenyl]methylidene]propanedinitrile has a molecular weight of 307.38 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methoxy-2-(pyridin-2-ylsulfanylmethyl)phenyl]methylidene]propanedinitrile is sourced from PubChem (CID 873338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).