2-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedioic acid

C30H21NO4S2 — CID 58660295

About 2-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedioic acid

2-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedioic acid (PubChem CID 58660295) has the molecular formula C30H21NO4S2 and a molecular weight of 523.64 g/mol. Its IUPAC name is 2-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedioic acid.

Molecular Properties

• Compound Name: 2-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedioic acid
• PubChem CID: 58660295
• Molecular Formula: C30H21NO4S2
• Molecular Weight: 523.64 g/mol
• Exact Mass: 523.09
• IUPAC Name: 2-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedioic acid
• SMILES: O=C(O)C(=Cc1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)s2)s1)C(=O)O
• InChI: InChI=1S/C30H21NO4S2/c32-29(33)25(30(34)35)19-24-15-16-27(36-24)28-18-17-26(37-28)20-11-13-23(14-12-20)31(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-19H,(H,32,33)(H,34,35)
• InChIKey: IXDHEESJIPDPGS-UHFFFAOYSA-N
• XLogP: 8.17
• TPSA: 77.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.64
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedioic acid?

The IUPAC name of 2-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedioic acid (CID 58660295) is 2-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedioic acid.

What is the SMILES notation for 2-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedioic acid?

The canonical SMILES for 2-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedioic acid is O=C(O)C(=Cc1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)s2)s1)C(=O)O.

What is the InChIKey of 2-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedioic acid?

The InChIKey is IXDHEESJIPDPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21NO4S2/c32-29(33)25(30(34)35)19-24-15-16-27(36-24)28-18-17-26(37-28)20-11-13-23(14-12-20)31(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-19H,(H,32,33)(H,34,35).

What are the key properties of 2-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedioic acid?

2-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedioic acid has a molecular weight of 523.64 g/mol, XLogP of 8.17, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedioic acid is sourced from PubChem (CID 58660295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).