2-[(E)-3-[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]prop-2-enylidene]propanedinitrile

C31H23N3S — CID 138500679

About 2-[(E)-3-[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]prop-2-enylidene]propanedinitrile

2-[(E)-3-[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]prop-2-enylidene]propanedinitrile (PubChem CID 138500679) has the molecular formula C31H23N3S and a molecular weight of 469.61 g/mol. Its IUPAC name is 2-[(E)-3-[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]prop-2-enylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[(E)-3-[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]prop-2-enylidene]propanedinitrile
• PubChem CID: 138500679
• Molecular Formula: C31H23N3S
• Molecular Weight: 469.61 g/mol
• Exact Mass: 469.16
• IUPAC Name: 2-[(E)-3-[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]prop-2-enylidene]propanedinitrile
• SMILES: CC1(C)c2cc(N(c3ccccc3)c3ccccc3)ccc2-c2sc(/C=C/C=C(C#N)C#N)cc21
• InChI: InChI=1S/C31H23N3S/c1-31(2)28-18-25(34(23-11-5-3-6-12-23)24-13-7-4-8-14-24)16-17-27(28)30-29(31)19-26(35-30)15-9-10-22(20-32)21-33/h3-19H,1-2H3/b15-9+
• InChIKey: VJFYLSLNLUZQDU-OQLLNIDSSA-N
• XLogP: 8.51
• TPSA: 50.82 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.61
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]prop-2-enylidene]propanedinitrile?

The IUPAC name of 2-[(E)-3-[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]prop-2-enylidene]propanedinitrile (CID 138500679) is 2-[(E)-3-[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]prop-2-enylidene]propanedinitrile.

What is the SMILES notation for 2-[(E)-3-[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]prop-2-enylidene]propanedinitrile?

The canonical SMILES for 2-[(E)-3-[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]prop-2-enylidene]propanedinitrile is CC1(C)c2cc(N(c3ccccc3)c3ccccc3)ccc2-c2sc(/C=C/C=C(C#N)C#N)cc21.

What is the InChIKey of 2-[(E)-3-[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]prop-2-enylidene]propanedinitrile?

The InChIKey is VJFYLSLNLUZQDU-OQLLNIDSSA-N. The full InChI is InChI=1S/C31H23N3S/c1-31(2)28-18-25(34(23-11-5-3-6-12-23)24-13-7-4-8-14-24)16-17-27(28)30-29(31)19-26(35-30)15-9-10-22(20-32)21-33/h3-19H,1-2H3/b15-9+.

What are the key properties of 2-[(E)-3-[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]prop-2-enylidene]propanedinitrile?

2-[(E)-3-[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]prop-2-enylidene]propanedinitrile has a molecular weight of 469.61 g/mol, XLogP of 8.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-3-[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]prop-2-enylidene]propanedinitrile is sourced from PubChem (CID 138500679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).