diethyl 5-[4-(3-chloro-4-methoxyphenyl)-3-cyano-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate

C23H22ClNO6S — CID 4008176

IUPACdiethyl 5-[4-(3-chloro-4-methoxyphenyl)-3-cyano-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(CC(=O)C(C#N)=Cc2ccc(OC)c(Cl)c2)c(C(=O)OCC)c1C
InChIInChI=1S/C23H22ClNO6S/c1-5-30-22(27)20-13(3)21(23(28)31-6-2)32-19(20)11-17(26)15(12-25)9-14-7-8-18(29-4)16(24)10-14/h7-10H,5-6,11H2,1-4H3
InChIKeyQVKQNTBSIOQBJH-UHFFFAOYSA-N
MW475.95 g/mol
LogP4.79
Rot. Bonds9

About diethyl 5-[4-(3-chloro-4-methoxyphenyl)-3-cyano-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[4-(3-chloro-4-methoxyphenyl)-3-cyano-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 4008176) has the molecular formula C23H22ClNO6S and a molecular weight of 475.95 g/mol. Its IUPAC name is diethyl 5-[4-(3-chloro-4-methoxyphenyl)-3-cyano-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[4-(3-chloro-4-methoxyphenyl)-3-cyano-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate
PubChem CID4008176
Molecular FormulaC23H22ClNO6S
Molecular Weight475.95 g/mol
Exact Mass475.09
IUPAC Namediethyl 5-[4-(3-chloro-4-methoxyphenyl)-3-cyano-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(CC(=O)C(C#N)=Cc2ccc(OC)c(Cl)c2)c(C(=O)OCC)c1C
InChIInChI=1S/C23H22ClNO6S/c1-5-30-22(27)20-13(3)21(23(28)31-6-2)32-19(20)11-17(26)15(12-25)9-14-7-8-18(29-4)16(24)10-14/h7-10H,5-6,11H2,1-4H3
InChIKeyQVKQNTBSIOQBJH-UHFFFAOYSA-N
XLogP4.79
TPSA102.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.95
LogP ≤ 54.79
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'}

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Related Compounds

diethyl 5-[(Z)-4-(3-chloro-4-methoxyphenyl)-3-cyano-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate
CID 124551544
diethyl 5-[3-cyano-4-(3-hydroxyphenyl)-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate
CID 3926092
diethyl 5-[3-cyano-2-oxo-4-(4-propan-2-yloxyphenyl)but-3-enyl]-3-methylthiophene-2,4-dicarboxylate
CID 4662153
diethyl 5-[3-cyano-2-oxo-4-(4-prop-2-ynoxyphenyl)but-3-enyl]-3-methylthiophene-2,4-dicarboxylate
CID 3377799
diethyl 5-[4-(5-bromo-2-prop-2-enoxyphenyl)-3-cyano-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate
CID 3396278
diethyl 5-[(Z)-3-cyano-4-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate
CID 124548206
ethyl 4-cyano-5-[3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-oxobut-3-enyl]-3-methylthiophene-2-carboxylate
CID 5207480
diethyl 5-[3-cyano-4-[4-(diethylamino)-2-hydroxyphenyl]-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate
CID 3991245
ethyl 2-[[(Z)-3-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 21382278
diethyl 5-[(Z)-3-cyano-4-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate
CID 124554761
ethyl 4-cyano-5-[3-cyano-4-(4-hydroxy-3,5-diiodophenyl)-2-oxobut-3-enyl]-3-methylthiophene-2-carboxylate
CID 4989145
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 diethyl 5-[4-(3-chloro-4-methoxyphenyl)-3-cyano-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[4-(3-chloro-4-methoxyphenyl)-3-cyano-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate (CID 4008176) is diethyl 5-[4-(3-chloro-4-methoxyphenyl)-3-cyano-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[4-(3-chloro-4-methoxyphenyl)-3-cyano-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[4-(3-chloro-4-methoxyphenyl)-3-cyano-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(CC(=O)C(C#N)=Cc2ccc(OC)c(Cl)c2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[4-(3-chloro-4-methoxyphenyl)-3-cyano-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is QVKQNTBSIOQBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO6S/c1-5-30-22(27)20-13(3)21(23(28)31-6-2)32-19(20)11-17(26)15(12-25)9-14-7-8-18(29-4)16(24)10-14/h7-10H,5-6,11H2,1-4H3.
What are the key properties of diethyl 5-[4-(3-chloro-4-methoxyphenyl)-3-cyano-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[4-(3-chloro-4-methoxyphenyl)-3-cyano-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 475.95 g/mol, XLogP of 4.79, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[4-(3-chloro-4-methoxyphenyl)-3-cyano-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 4008176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).