ethyl 4-cyano-5-[3-cyano-2-oxo-4-(5-phenylsulfanylfuran-2-yl)but-3-enyl]-3-methylthiophene-2-carboxylate

C24H18N2O4S2 — CID 4315025

IUPACethyl 4-cyano-5-[3-cyano-2-oxo-4-(5-phenylsulfanylfuran-2-yl)but-3-enyl]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(CC(=O)C(C#N)=Cc2ccc(Sc3ccccc3)o2)c(C#N)c1C
InChIInChI=1S/C24H18N2O4S2/c1-3-29-24(28)23-15(2)19(14-26)21(32-23)12-20(27)16(13-25)11-17-9-10-22(30-17)31-18-7-5-4-6-8-18/h4-11H,3,12H2,1-2H3
InChIKeyNFDVYJXMAZTSLB-UHFFFAOYSA-N
MW462.55 g/mol
LogP5.57
Rot. Bonds8

About ethyl 4-cyano-5-[3-cyano-2-oxo-4-(5-phenylsulfanylfuran-2-yl)but-3-enyl]-3-methylthiophene-2-carboxylate

ethyl 4-cyano-5-[3-cyano-2-oxo-4-(5-phenylsulfanylfuran-2-yl)but-3-enyl]-3-methylthiophene-2-carboxylate (PubChem CID 4315025) has the molecular formula C24H18N2O4S2 and a molecular weight of 462.55 g/mol. Its IUPAC name is ethyl 4-cyano-5-[3-cyano-2-oxo-4-(5-phenylsulfanylfuran-2-yl)but-3-enyl]-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-5-[3-cyano-2-oxo-4-(5-phenylsulfanylfuran-2-yl)but-3-enyl]-3-methylthiophene-2-carboxylate
PubChem CID4315025
Molecular FormulaC24H18N2O4S2
Molecular Weight462.55 g/mol
Exact Mass462.07
IUPAC Nameethyl 4-cyano-5-[3-cyano-2-oxo-4-(5-phenylsulfanylfuran-2-yl)but-3-enyl]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(CC(=O)C(C#N)=Cc2ccc(Sc3ccccc3)o2)c(C#N)c1C
InChIInChI=1S/C24H18N2O4S2/c1-3-29-24(28)23-15(2)19(14-26)21(32-23)12-20(27)16(13-25)11-17-9-10-22(30-17)31-18-7-5-4-6-8-18/h4-11H,3,12H2,1-2H3
InChIKeyNFDVYJXMAZTSLB-UHFFFAOYSA-N
XLogP5.57
TPSA104.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.55
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 4-cyano-5-[3-cyano-2-oxo-4-(5-phenylsulfanylfuran-2-yl)but-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 (Z)-2-cyano-3-(5-phenylsulfanylfuran-2-yl)prop-2-enoate
CID 126084441
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
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-hydroxy-3,5-diiodophenyl)-2-oxobut-3-enyl]-3-methylthiophene-2-carboxylate
CID 4989145
ethyl 4-cyano-5-[3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-oxobut-3-enyl]-3-methylthiophene-2-carboxylate
CID 5207480
(E)-2-cyano-N-methyl-3-(5-phenylsulfanylfuran-2-yl)prop-2-enamide
CID 878990
diethyl 5-[3-cyano-4-(3-hydroxyphenyl)-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate
CID 3926092
2-cyano-N-(2,3-dimethylphenyl)-3-(5-phenylsulfanylfuran-2-yl)prop-2-enamide
CID 1366613
(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(5-phenylsulfanylfuran-2-yl)prop-2-enamide
CID 21382691
diethyl 5-[3-cyano-2-oxo-4-(4-propan-2-yloxyphenyl)but-3-enyl]-3-methylthiophene-2,4-dicarboxylate
CID 4662153
diethyl 5-[(Z)-3-cyano-4-[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate
CID 124546144

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-5-[3-cyano-2-oxo-4-(5-phenylsulfanylfuran-2-yl)but-3-enyl]-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 4-cyano-5-[3-cyano-2-oxo-4-(5-phenylsulfanylfuran-2-yl)but-3-enyl]-3-methylthiophene-2-carboxylate (CID 4315025) is ethyl 4-cyano-5-[3-cyano-2-oxo-4-(5-phenylsulfanylfuran-2-yl)but-3-enyl]-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-5-[3-cyano-2-oxo-4-(5-phenylsulfanylfuran-2-yl)but-3-enyl]-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-5-[3-cyano-2-oxo-4-(5-phenylsulfanylfuran-2-yl)but-3-enyl]-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(CC(=O)C(C#N)=Cc2ccc(Sc3ccccc3)o2)c(C#N)c1C.
What is the InChIKey of ethyl 4-cyano-5-[3-cyano-2-oxo-4-(5-phenylsulfanylfuran-2-yl)but-3-enyl]-3-methylthiophene-2-carboxylate?
The InChIKey is NFDVYJXMAZTSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O4S2/c1-3-29-24(28)23-15(2)19(14-26)21(32-23)12-20(27)16(13-25)11-17-9-10-22(30-17)31-18-7-5-4-6-8-18/h4-11H,3,12H2,1-2H3.
What are the key properties of ethyl 4-cyano-5-[3-cyano-2-oxo-4-(5-phenylsulfanylfuran-2-yl)but-3-enyl]-3-methylthiophene-2-carboxylate?
ethyl 4-cyano-5-[3-cyano-2-oxo-4-(5-phenylsulfanylfuran-2-yl)but-3-enyl]-3-methylthiophene-2-carboxylate has a molecular weight of 462.55 g/mol, XLogP of 5.57, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-5-[3-cyano-2-oxo-4-(5-phenylsulfanylfuran-2-yl)but-3-enyl]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 4315025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).