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

C24H16FN3O6S — CID 6035253

IUPACethyl 4-cyano-5-[(E)-3-cyano-4-[5-(4-fluoro-3-nitrophenyl)furan-2-yl]-2-oxobut-3-enyl]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(CC(=O)/C(C#N)=C/c2ccc(-c3ccc(F)c([N+](=O)[O-])c3)o2)c(C#N)c1C
InChIInChI=1S/C24H16FN3O6S/c1-3-33-24(30)23-13(2)17(12-27)22(35-23)10-20(29)15(11-26)8-16-5-7-21(34-16)14-4-6-18(25)19(9-14)28(31)32/h4-9H,3,10H2,1-2H3/b15-8+
InChIKeySJRUNYYCKQTQNY-OVCLIPMQSA-N
MW493.47 g/mol
LogP5.13
Rot. Bonds8

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

ethyl 4-cyano-5-[(E)-3-cyano-4-[5-(4-fluoro-3-nitrophenyl)furan-2-yl]-2-oxobut-3-enyl]-3-methylthiophene-2-carboxylate (PubChem CID 6035253) has the molecular formula C24H16FN3O6S and a molecular weight of 493.47 g/mol. Its IUPAC name is ethyl 4-cyano-5-[(E)-3-cyano-4-[5-(4-fluoro-3-nitrophenyl)furan-2-yl]-2-oxobut-3-enyl]-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-5-[(E)-3-cyano-4-[5-(4-fluoro-3-nitrophenyl)furan-2-yl]-2-oxobut-3-enyl]-3-methylthiophene-2-carboxylate
PubChem CID6035253
Molecular FormulaC24H16FN3O6S
Molecular Weight493.47 g/mol
Exact Mass493.07
IUPAC Nameethyl 4-cyano-5-[(E)-3-cyano-4-[5-(4-fluoro-3-nitrophenyl)furan-2-yl]-2-oxobut-3-enyl]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(CC(=O)/C(C#N)=C/c2ccc(-c3ccc(F)c([N+](=O)[O-])c3)o2)c(C#N)c1C
InChIInChI=1S/C24H16FN3O6S/c1-3-33-24(30)23-13(2)17(12-27)22(35-23)10-20(29)15(11-26)8-16-5-7-21(34-16)14-4-6-18(25)19(9-14)28(31)32/h4-9H,3,10H2,1-2H3/b15-8+
InChIKeySJRUNYYCKQTQNY-OVCLIPMQSA-N
XLogP5.13
TPSA147.23 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.47
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}

Analyze ethyl 4-cyano-5-[(E)-3-cyano-4-[5-(4-fluoro-3-nitrophenyl)furan-2-yl]-2-oxobut-3-enyl]-3-methylthiophene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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
ethyl 4-cyano-5-[3-cyano-2-oxo-4-(5-phenylsulfanylfuran-2-yl)but-3-enyl]-3-methylthiophene-2-carboxylate
CID 4315025
ethyl (Z)-2-cyano-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]prop-2-enoate
CID 2293752
(Z)-2-cyano-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]prop-2-enamide
CID 874044
ethyl 4-cyano-5-[3-cyano-4-(4-hydroxy-3,5-diiodophenyl)-2-oxobut-3-enyl]-3-methylthiophene-2-carboxylate
CID 4989145
ethyl 2-[[2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 3757482
ethyl 4-cyano-5-[3-cyano-4-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-2-oxobut-3-enyl]-3-methylthiophene-2-carboxylate
CID 4575796
ethyl 4-cyano-5-[3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-oxobut-3-enyl]-3-methylthiophene-2-carboxylate
CID 5207480
2-cyano-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]prop-2-enethioamide
CID 2984226
ethyl 4-[5-[(E)-2-cyano-3-(4-methyl-2-nitroanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 46498564
ethyl 5-[[(E)-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enoyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 17111564
ethyl 2-[[2-cyano-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 3285990

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-5-[(E)-3-cyano-4-[5-(4-fluoro-3-nitrophenyl)furan-2-yl]-2-oxobut-3-enyl]-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 4-cyano-5-[(E)-3-cyano-4-[5-(4-fluoro-3-nitrophenyl)furan-2-yl]-2-oxobut-3-enyl]-3-methylthiophene-2-carboxylate (CID 6035253) is ethyl 4-cyano-5-[(E)-3-cyano-4-[5-(4-fluoro-3-nitrophenyl)furan-2-yl]-2-oxobut-3-enyl]-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-5-[(E)-3-cyano-4-[5-(4-fluoro-3-nitrophenyl)furan-2-yl]-2-oxobut-3-enyl]-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-5-[(E)-3-cyano-4-[5-(4-fluoro-3-nitrophenyl)furan-2-yl]-2-oxobut-3-enyl]-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(CC(=O)/C(C#N)=C/c2ccc(-c3ccc(F)c([N+](=O)[O-])c3)o2)c(C#N)c1C.
What is the InChIKey of ethyl 4-cyano-5-[(E)-3-cyano-4-[5-(4-fluoro-3-nitrophenyl)furan-2-yl]-2-oxobut-3-enyl]-3-methylthiophene-2-carboxylate?
The InChIKey is SJRUNYYCKQTQNY-OVCLIPMQSA-N. The full InChI is InChI=1S/C24H16FN3O6S/c1-3-33-24(30)23-13(2)17(12-27)22(35-23)10-20(29)15(11-26)8-16-5-7-21(34-16)14-4-6-18(25)19(9-14)28(31)32/h4-9H,3,10H2,1-2H3/b15-8+.
What are the key properties of ethyl 4-cyano-5-[(E)-3-cyano-4-[5-(4-fluoro-3-nitrophenyl)furan-2-yl]-2-oxobut-3-enyl]-3-methylthiophene-2-carboxylate?
ethyl 4-cyano-5-[(E)-3-cyano-4-[5-(4-fluoro-3-nitrophenyl)furan-2-yl]-2-oxobut-3-enyl]-3-methylthiophene-2-carboxylate has a molecular weight of 493.47 g/mol, XLogP of 5.13, 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-[(E)-3-cyano-4-[5-(4-fluoro-3-nitrophenyl)furan-2-yl]-2-oxobut-3-enyl]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 6035253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).