(Z)-3-[5-[4-[4-[5-[(E)-2-cyano-2-formyloxyethenyl]thiophen-2-yl]-N-(2,4-dimethylphenyl)anilino]phenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid

C36H25N3O4S2 — CID 123219950

About (Z)-3-[5-[4-[4-[5-[(E)-2-cyano-2-formyloxyethenyl]thiophen-2-yl]-N-(2,4-dimethylphenyl)anilino]phenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid

(Z)-3-[5-[4-[4-[5-[(E)-2-cyano-2-formyloxyethenyl]thiophen-2-yl]-N-(2,4-dimethylphenyl)anilino]phenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid (PubChem CID 123219950) has the molecular formula C36H25N3O4S2 and a molecular weight of 627.75 g/mol. Its IUPAC name is (Z)-3-[5-[4-[4-[5-[(E)-2-cyano-2-formyloxyethenyl]thiophen-2-yl]-N-(2,4-dimethylphenyl)anilino]phenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-3-[5-[4-[4-[5-[(E)-2-cyano-2-formyloxyethenyl]thiophen-2-yl]-N-(2,4-dimethylphenyl)anilino]phenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid
• PubChem CID: 123219950
• Molecular Formula: C36H25N3O4S2
• Molecular Weight: 627.75 g/mol
• Exact Mass: 627.13
• IUPAC Name: (Z)-3-[5-[4-[4-[5-[(E)-2-cyano-2-formyloxyethenyl]thiophen-2-yl]-N-(2,4-dimethylphenyl)anilino]phenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid
• SMILES: [C-]#[N+]/C(=C\c1ccc(-c2ccc(N(c3ccc(-c4ccc(/C=C(\C#N)OC=O)s4)cc3)c3ccc(C)cc3C)cc2)s1)C(=O)O
• InChI: InChI=1S/C36H25N3O4S2/c1-23-4-15-33(24(2)18-23)39(27-9-5-25(6-10-27)34-16-13-30(44-34)19-29(21-37)43-22-40)28-11-7-26(8-12-28)35-17-14-31(45-35)20-32(38-3)36(41)42/h4-20,22H,1-2H3,(H,41,42)/b29-19+,32-20-
• InChIKey: GEXGNECIHQCLQX-PAUGPDNRSA-N
• XLogP: 9.61
• TPSA: 94.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.75
LogP ≤ 5	9.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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 (Z)-3-[5-[4-[4-[5-[(E)-2-cyano-2-formyloxyethenyl]thiophen-2-yl]-N-(2,4-dimethylphenyl)anilino]phenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid?

The IUPAC name of (Z)-3-[5-[4-[4-[5-[(E)-2-cyano-2-formyloxyethenyl]thiophen-2-yl]-N-(2,4-dimethylphenyl)anilino]phenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid (CID 123219950) is (Z)-3-[5-[4-[4-[5-[(E)-2-cyano-2-formyloxyethenyl]thiophen-2-yl]-N-(2,4-dimethylphenyl)anilino]phenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid.

What is the SMILES notation for (Z)-3-[5-[4-[4-[5-[(E)-2-cyano-2-formyloxyethenyl]thiophen-2-yl]-N-(2,4-dimethylphenyl)anilino]phenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid?

The canonical SMILES for (Z)-3-[5-[4-[4-[5-[(E)-2-cyano-2-formyloxyethenyl]thiophen-2-yl]-N-(2,4-dimethylphenyl)anilino]phenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid is [C-]#[N+]/C(=C\c1ccc(-c2ccc(N(c3ccc(-c4ccc(/C=C(\C#N)OC=O)s4)cc3)c3ccc(C)cc3C)cc2)s1)C(=O)O.

What is the InChIKey of (Z)-3-[5-[4-[4-[5-[(E)-2-cyano-2-formyloxyethenyl]thiophen-2-yl]-N-(2,4-dimethylphenyl)anilino]phenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid?

The InChIKey is GEXGNECIHQCLQX-PAUGPDNRSA-N. The full InChI is InChI=1S/C36H25N3O4S2/c1-23-4-15-33(24(2)18-23)39(27-9-5-25(6-10-27)34-16-13-30(44-34)19-29(21-37)43-22-40)28-11-7-26(8-12-28)35-17-14-31(45-35)20-32(38-3)36(41)42/h4-20,22H,1-2H3,(H,41,42)/b29-19+,32-20-.

What are the key properties of (Z)-3-[5-[4-[4-[5-[(E)-2-cyano-2-formyloxyethenyl]thiophen-2-yl]-N-(2,4-dimethylphenyl)anilino]phenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid?

(Z)-3-[5-[4-[4-[5-[(E)-2-cyano-2-formyloxyethenyl]thiophen-2-yl]-N-(2,4-dimethylphenyl)anilino]phenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid has a molecular weight of 627.75 g/mol, XLogP of 9.61, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[5-[4-[4-[5-[(E)-2-cyano-2-formyloxyethenyl]thiophen-2-yl]-N-(2,4-dimethylphenyl)anilino]phenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid is sourced from PubChem (CID 123219950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).