2-[(2E)-2-[[5-(methylamino)thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile

C18H11N3OS — CID 142499722

IUPAC2-[(2E)-2-[[5-(methylamino)thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
SMILESCNc1ccc(/C=C2/C(=O)c3ccccc3C2=C(C#N)C#N)s1
InChIInChI=1S/C18H11N3OS/c1-21-16-7-6-12(23-16)8-15-17(11(9-19)10-20)13-4-2-3-5-14(13)18(15)22/h2-8,21H,1H3/b15-8+
InChIKeyWJFGEOBUSXHTAQ-OVCLIPMQSA-N
MW317.37 g/mol
LogP3.87
Rot. Bonds2

About 2-[(2E)-2-[[5-(methylamino)thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile

2-[(2E)-2-[[5-(methylamino)thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile (PubChem CID 142499722) has the molecular formula C18H11N3OS and a molecular weight of 317.37 g/mol. Its IUPAC name is 2-[(2E)-2-[[5-(methylamino)thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2E)-2-[[5-(methylamino)thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
PubChem CID142499722
Molecular FormulaC18H11N3OS
Molecular Weight317.37 g/mol
Exact Mass317.06
IUPAC Name2-[(2E)-2-[[5-(methylamino)thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
SMILESCNc1ccc(/C=C2/C(=O)c3ccccc3C2=C(C#N)C#N)s1
InChIInChI=1S/C18H11N3OS/c1-21-16-7-6-12(23-16)8-15-17(11(9-19)10-20)13-4-2-3-5-14(13)18(15)22/h2-8,21H,1H3/b15-8+
InChIKeyWJFGEOBUSXHTAQ-OVCLIPMQSA-N
XLogP3.87
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 53.87
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[[5-(methylamino)thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?
The IUPAC name of 2-[(2E)-2-[[5-(methylamino)thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile (CID 142499722) is 2-[(2E)-2-[[5-(methylamino)thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(2E)-2-[[5-(methylamino)thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[(2E)-2-[[5-(methylamino)thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile is CNc1ccc(/C=C2/C(=O)c3ccccc3C2=C(C#N)C#N)s1.
What is the InChIKey of 2-[(2E)-2-[[5-(methylamino)thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?
The InChIKey is WJFGEOBUSXHTAQ-OVCLIPMQSA-N. The full InChI is InChI=1S/C18H11N3OS/c1-21-16-7-6-12(23-16)8-15-17(11(9-19)10-20)13-4-2-3-5-14(13)18(15)22/h2-8,21H,1H3/b15-8+.
What are the key properties of 2-[(2E)-2-[[5-(methylamino)thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?
2-[(2E)-2-[[5-(methylamino)thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile has a molecular weight of 317.37 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[[5-(methylamino)thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile is sourced from PubChem (CID 142499722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).