2-[(2Z)-2-[[5-(3,4-dihydro-2H-quinolin-1-yl)thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile

C26H17N3OS — CID 132562948

About 2-[(2Z)-2-[[5-(3,4-dihydro-2H-quinolin-1-yl)thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile

2-[(2Z)-2-[[5-(3,4-dihydro-2H-quinolin-1-yl)thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile (PubChem CID 132562948) has the molecular formula C26H17N3OS and a molecular weight of 419.51 g/mol. Its IUPAC name is 2-[(2Z)-2-[[5-(3,4-dihydro-2H-quinolin-1-yl)thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[(2Z)-2-[[5-(3,4-dihydro-2H-quinolin-1-yl)thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
• PubChem CID: 132562948
• Molecular Formula: C26H17N3OS
• Molecular Weight: 419.51 g/mol
• Exact Mass: 419.11
• IUPAC Name: 2-[(2Z)-2-[[5-(3,4-dihydro-2H-quinolin-1-yl)thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
• SMILES: N#CC(C#N)=C1/C(=C/c2ccc(N3CCCc4ccccc43)s2)C(=O)c2ccccc21
• InChI: InChI=1S/C26H17N3OS/c27-15-18(16-28)25-20-8-2-3-9-21(20)26(30)22(25)14-19-11-12-24(31-19)29-13-5-7-17-6-1-4-10-23(17)29/h1-4,6,8-12,14H,5,7,13H2/b22-14-
• InChIKey: XOGXELLMSAYTDV-HMAPJEAMSA-N
• XLogP: 5.91
• TPSA: 67.89 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.51
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[[5-(3,4-dihydro-2H-quinolin-1-yl)thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?

The IUPAC name of 2-[(2Z)-2-[[5-(3,4-dihydro-2H-quinolin-1-yl)thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile (CID 132562948) is 2-[(2Z)-2-[[5-(3,4-dihydro-2H-quinolin-1-yl)thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile.

What is the SMILES notation for 2-[(2Z)-2-[[5-(3,4-dihydro-2H-quinolin-1-yl)thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?

The canonical SMILES for 2-[(2Z)-2-[[5-(3,4-dihydro-2H-quinolin-1-yl)thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile is N#CC(C#N)=C1/C(=C/c2ccc(N3CCCc4ccccc43)s2)C(=O)c2ccccc21.

What is the InChIKey of 2-[(2Z)-2-[[5-(3,4-dihydro-2H-quinolin-1-yl)thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?

The InChIKey is XOGXELLMSAYTDV-HMAPJEAMSA-N. The full InChI is InChI=1S/C26H17N3OS/c27-15-18(16-28)25-20-8-2-3-9-21(20)26(30)22(25)14-19-11-12-24(31-19)29-13-5-7-17-6-1-4-10-23(17)29/h1-4,6,8-12,14H,5,7,13H2/b22-14-.

What are the key properties of 2-[(2Z)-2-[[5-(3,4-dihydro-2H-quinolin-1-yl)thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?

2-[(2Z)-2-[[5-(3,4-dihydro-2H-quinolin-1-yl)thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile has a molecular weight of 419.51 g/mol, XLogP of 5.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z)-2-[[5-(3,4-dihydro-2H-quinolin-1-yl)thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile is sourced from PubChem (CID 132562948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).