2-[(2Z)-2-[[4-methyl-5-(4-phenylphenyl)thieno[3,2-b]pyrrol-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile

C32H19N3OS — CID 170174852

About 2-[(2Z)-2-[[4-methyl-5-(4-phenylphenyl)thieno[3,2-b]pyrrol-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile

2-[(2Z)-2-[[4-methyl-5-(4-phenylphenyl)thieno[3,2-b]pyrrol-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile (PubChem CID 170174852) has the molecular formula C32H19N3OS and a molecular weight of 493.59 g/mol. Its IUPAC name is 2-[(2Z)-2-[[4-methyl-5-(4-phenylphenyl)thieno[3,2-b]pyrrol-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[(2Z)-2-[[4-methyl-5-(4-phenylphenyl)thieno[3,2-b]pyrrol-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
• PubChem CID: 170174852
• Molecular Formula: C32H19N3OS
• Molecular Weight: 493.59 g/mol
• Exact Mass: 493.12
• IUPAC Name: 2-[(2Z)-2-[[4-methyl-5-(4-phenylphenyl)thieno[3,2-b]pyrrol-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
• SMILES: Cn1c(-c2ccc(-c3ccccc3)cc2)cc2sc(/C=C3\C(=O)c4ccccc4C3=C(C#N)C#N)cc21
• InChI: InChI=1S/C32H19N3OS/c1-35-28(22-13-11-21(12-14-22)20-7-3-2-4-8-20)17-30-29(35)16-24(37-30)15-27-31(23(18-33)19-34)25-9-5-6-10-26(25)32(27)36/h2-17H,1H3/b27-15-
• InChIKey: UBZYANHYSXUBPC-DICXZTSXSA-N
• XLogP: 7.65
• TPSA: 69.58 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.59
LogP ≤ 5	7.65
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-[[4-methyl-5-(4-phenylphenyl)thieno[3,2-b]pyrrol-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?

The IUPAC name of 2-[(2Z)-2-[[4-methyl-5-(4-phenylphenyl)thieno[3,2-b]pyrrol-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile (CID 170174852) is 2-[(2Z)-2-[[4-methyl-5-(4-phenylphenyl)thieno[3,2-b]pyrrol-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile.

What is the SMILES notation for 2-[(2Z)-2-[[4-methyl-5-(4-phenylphenyl)thieno[3,2-b]pyrrol-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?

The canonical SMILES for 2-[(2Z)-2-[[4-methyl-5-(4-phenylphenyl)thieno[3,2-b]pyrrol-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile is Cn1c(-c2ccc(-c3ccccc3)cc2)cc2sc(/C=C3\C(=O)c4ccccc4C3=C(C#N)C#N)cc21.

What is the InChIKey of 2-[(2Z)-2-[[4-methyl-5-(4-phenylphenyl)thieno[3,2-b]pyrrol-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?

The InChIKey is UBZYANHYSXUBPC-DICXZTSXSA-N. The full InChI is InChI=1S/C32H19N3OS/c1-35-28(22-13-11-21(12-14-22)20-7-3-2-4-8-20)17-30-29(35)16-24(37-30)15-27-31(23(18-33)19-34)25-9-5-6-10-26(25)32(27)36/h2-17H,1H3/b27-15-.

What are the key properties of 2-[(2Z)-2-[[4-methyl-5-(4-phenylphenyl)thieno[3,2-b]pyrrol-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?

2-[(2Z)-2-[[4-methyl-5-(4-phenylphenyl)thieno[3,2-b]pyrrol-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile has a molecular weight of 493.59 g/mol, XLogP of 7.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z)-2-[[4-methyl-5-(4-phenylphenyl)thieno[3,2-b]pyrrol-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile is sourced from PubChem (CID 170174852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).