ethyl 4-cyano-5-[3-cyano-4-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-2-oxobut-3-enyl]-3-methylthiophene-2-carboxylate

C25H19N3O6S — CID 4684266

About ethyl 4-cyano-5-[3-cyano-4-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-2-oxobut-3-enyl]-3-methylthiophene-2-carboxylate

ethyl 4-cyano-5-[3-cyano-4-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-2-oxobut-3-enyl]-3-methylthiophene-2-carboxylate (PubChem CID 4684266) has the molecular formula C25H19N3O6S and a molecular weight of 489.51 g/mol. Its IUPAC name is ethyl 4-cyano-5-[3-cyano-4-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-2-oxobut-3-enyl]-3-methylthiophene-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-cyano-5-[3-cyano-4-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-2-oxobut-3-enyl]-3-methylthiophene-2-carboxylate
• PubChem CID: 4684266
• Molecular Formula: C25H19N3O6S
• Molecular Weight: 489.51 g/mol
• Exact Mass: 489.10
• IUPAC Name: ethyl 4-cyano-5-[3-cyano-4-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-2-oxobut-3-enyl]-3-methylthiophene-2-carboxylate
• SMILES: CCOC(=O)c1sc(CC(=O)C(C#N)=Cc2ccc(-c3cc([N+](=O)[O-])ccc3C)o2)c(C#N)c1C
• InChI: InChI=1S/C25H19N3O6S/c1-4-33-25(30)24-15(3)20(13-27)23(35-24)11-21(29)16(12-26)9-18-7-8-22(34-18)19-10-17(28(31)32)6-5-14(19)2/h5-10H,4,11H2,1-3H3
• InChIKey: UFKNESFRKUMWKW-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 147.23 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.51
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-5-[3-cyano-4-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-2-oxobut-3-enyl]-3-methylthiophene-2-carboxylate?

The IUPAC name of ethyl 4-cyano-5-[3-cyano-4-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-2-oxobut-3-enyl]-3-methylthiophene-2-carboxylate (CID 4684266) is ethyl 4-cyano-5-[3-cyano-4-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-2-oxobut-3-enyl]-3-methylthiophene-2-carboxylate.

What is the SMILES notation for ethyl 4-cyano-5-[3-cyano-4-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-2-oxobut-3-enyl]-3-methylthiophene-2-carboxylate?

The canonical SMILES for ethyl 4-cyano-5-[3-cyano-4-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-2-oxobut-3-enyl]-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(CC(=O)C(C#N)=Cc2ccc(-c3cc([N+](=O)[O-])ccc3C)o2)c(C#N)c1C.

What is the InChIKey of ethyl 4-cyano-5-[3-cyano-4-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-2-oxobut-3-enyl]-3-methylthiophene-2-carboxylate?

The InChIKey is UFKNESFRKUMWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O6S/c1-4-33-25(30)24-15(3)20(13-27)23(35-24)11-21(29)16(12-26)9-18-7-8-22(34-18)19-10-17(28(31)32)6-5-14(19)2/h5-10H,4,11H2,1-3H3.

What are the key properties of ethyl 4-cyano-5-[3-cyano-4-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-2-oxobut-3-enyl]-3-methylthiophene-2-carboxylate?

ethyl 4-cyano-5-[3-cyano-4-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-2-oxobut-3-enyl]-3-methylthiophene-2-carboxylate has a molecular weight of 489.51 g/mol, XLogP of 5.30, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-cyano-5-[3-cyano-4-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-2-oxobut-3-enyl]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 4684266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).