2-[[4-(4-methoxyphenyl)thiophen-2-yl]methylidene]propanedinitrile

C15H10N2OS — CID 45050964

IUPAC2-[[4-(4-methoxyphenyl)thiophen-2-yl]methylidene]propanedinitrile
SMILESCOc1ccc(-c2csc(C=C(C#N)C#N)c2)cc1
InChIInChI=1S/C15H10N2OS/c1-18-14-4-2-12(3-5-14)13-7-15(19-10-13)6-11(8-16)9-17/h2-7,10H,1H3
InChIKeyCNBCFSHSEAZEGG-UHFFFAOYSA-N
MW266.32 g/mol
LogP3.85
Rot. Bonds3

About 2-[[4-(4-methoxyphenyl)thiophen-2-yl]methylidene]propanedinitrile

2-[[4-(4-methoxyphenyl)thiophen-2-yl]methylidene]propanedinitrile (PubChem CID 45050964) has the molecular formula C15H10N2OS and a molecular weight of 266.32 g/mol. Its IUPAC name is 2-[[4-(4-methoxyphenyl)thiophen-2-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-(4-methoxyphenyl)thiophen-2-yl]methylidene]propanedinitrile
PubChem CID45050964
Molecular FormulaC15H10N2OS
Molecular Weight266.32 g/mol
Exact Mass266.05
IUPAC Name2-[[4-(4-methoxyphenyl)thiophen-2-yl]methylidene]propanedinitrile
SMILESCOc1ccc(-c2csc(C=C(C#N)C#N)c2)cc1
InChIInChI=1S/C15H10N2OS/c1-18-14-4-2-12(3-5-14)13-7-15(19-10-13)6-11(8-16)9-17/h2-7,10H,1H3
InChIKeyCNBCFSHSEAZEGG-UHFFFAOYSA-N
XLogP3.85
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methoxyphenyl)thiophen-2-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-(4-methoxyphenyl)thiophen-2-yl]methylidene]propanedinitrile (CID 45050964) is 2-[[4-(4-methoxyphenyl)thiophen-2-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-(4-methoxyphenyl)thiophen-2-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-(4-methoxyphenyl)thiophen-2-yl]methylidene]propanedinitrile is COc1ccc(-c2csc(C=C(C#N)C#N)c2)cc1.
What is the InChIKey of 2-[[4-(4-methoxyphenyl)thiophen-2-yl]methylidene]propanedinitrile?
The InChIKey is CNBCFSHSEAZEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2OS/c1-18-14-4-2-12(3-5-14)13-7-15(19-10-13)6-11(8-16)9-17/h2-7,10H,1H3.
What are the key properties of 2-[[4-(4-methoxyphenyl)thiophen-2-yl]methylidene]propanedinitrile?
2-[[4-(4-methoxyphenyl)thiophen-2-yl]methylidene]propanedinitrile has a molecular weight of 266.32 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methoxyphenyl)thiophen-2-yl]methylidene]propanedinitrile is sourced from PubChem (CID 45050964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).