2-[[5-[2-(5-methoxythiophen-2-yl)ethynyl]thiophen-2-yl]methylidene]propanedinitrile

C15H8N2OS2 — CID 643559

IUPAC2-[[5-[2-(5-methoxythiophen-2-yl)ethynyl]thiophen-2-yl]methylidene]propanedinitrile
SMILESCOc1ccc(C#Cc2ccc(C=C(C#N)C#N)s2)s1
InChIInChI=1S/C15H8N2OS2/c1-18-15-7-6-13(20-15)3-2-12-4-5-14(19-12)8-11(9-16)10-17/h4-8H,1H3
InChIKeyWXHBRSNINRMGHS-UHFFFAOYSA-N
MW296.38 g/mol
LogP3.65
Rot. Bonds2

About 2-[[5-[2-(5-methoxythiophen-2-yl)ethynyl]thiophen-2-yl]methylidene]propanedinitrile

2-[[5-[2-(5-methoxythiophen-2-yl)ethynyl]thiophen-2-yl]methylidene]propanedinitrile (PubChem CID 643559) has the molecular formula C15H8N2OS2 and a molecular weight of 296.38 g/mol. Its IUPAC name is 2-[[5-[2-(5-methoxythiophen-2-yl)ethynyl]thiophen-2-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[5-[2-(5-methoxythiophen-2-yl)ethynyl]thiophen-2-yl]methylidene]propanedinitrile
PubChem CID643559
Molecular FormulaC15H8N2OS2
Molecular Weight296.38 g/mol
Exact Mass296.01
IUPAC Name2-[[5-[2-(5-methoxythiophen-2-yl)ethynyl]thiophen-2-yl]methylidene]propanedinitrile
SMILESCOc1ccc(C#Cc2ccc(C=C(C#N)C#N)s2)s1
InChIInChI=1S/C15H8N2OS2/c1-18-15-7-6-13(20-15)3-2-12-4-5-14(19-12)8-11(9-16)10-17/h4-8H,1H3
InChIKeyWXHBRSNINRMGHS-UHFFFAOYSA-N
XLogP3.65
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.38
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-(5-methoxythiophen-2-yl)ethynyl]thiophen-2-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[5-[2-(5-methoxythiophen-2-yl)ethynyl]thiophen-2-yl]methylidene]propanedinitrile (CID 643559) is 2-[[5-[2-(5-methoxythiophen-2-yl)ethynyl]thiophen-2-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[5-[2-(5-methoxythiophen-2-yl)ethynyl]thiophen-2-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[5-[2-(5-methoxythiophen-2-yl)ethynyl]thiophen-2-yl]methylidene]propanedinitrile is COc1ccc(C#Cc2ccc(C=C(C#N)C#N)s2)s1.
What is the InChIKey of 2-[[5-[2-(5-methoxythiophen-2-yl)ethynyl]thiophen-2-yl]methylidene]propanedinitrile?
The InChIKey is WXHBRSNINRMGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8N2OS2/c1-18-15-7-6-13(20-15)3-2-12-4-5-14(19-12)8-11(9-16)10-17/h4-8H,1H3.
What are the key properties of 2-[[5-[2-(5-methoxythiophen-2-yl)ethynyl]thiophen-2-yl]methylidene]propanedinitrile?
2-[[5-[2-(5-methoxythiophen-2-yl)ethynyl]thiophen-2-yl]methylidene]propanedinitrile has a molecular weight of 296.38 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-(5-methoxythiophen-2-yl)ethynyl]thiophen-2-yl]methylidene]propanedinitrile is sourced from PubChem (CID 643559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).