diethyl 5-[3-cyano-2-oxo-3-(2-oxo-1H-indol-3-ylidene)propyl]-3-methylthiophene-2,4-dicarboxylate

C23H20N2O6S — CID 3292514

IUPACdiethyl 5-[3-cyano-2-oxo-3-(2-oxo-1H-indol-3-ylidene)propyl]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(CC(=O)C(C#N)=C2C(=O)Nc3ccccc32)c(C(=O)OCC)c1C
InChIInChI=1S/C23H20N2O6S/c1-4-30-22(28)18-12(3)20(23(29)31-5-2)32-17(18)10-16(26)14(11-24)19-13-8-6-7-9-15(13)25-21(19)27/h6-9H,4-5,10H2,1-3H3,(H,25,27)
InChIKeyWGAZULWVXKXLMY-UHFFFAOYSA-N
MW452.49 g/mol
LogP3.45
Rot. Bonds7

About diethyl 5-[3-cyano-2-oxo-3-(2-oxo-1H-indol-3-ylidene)propyl]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[3-cyano-2-oxo-3-(2-oxo-1H-indol-3-ylidene)propyl]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 3292514) has the molecular formula C23H20N2O6S and a molecular weight of 452.49 g/mol. Its IUPAC name is diethyl 5-[3-cyano-2-oxo-3-(2-oxo-1H-indol-3-ylidene)propyl]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[3-cyano-2-oxo-3-(2-oxo-1H-indol-3-ylidene)propyl]-3-methylthiophene-2,4-dicarboxylate
PubChem CID3292514
Molecular FormulaC23H20N2O6S
Molecular Weight452.49 g/mol
Exact Mass452.10
IUPAC Namediethyl 5-[3-cyano-2-oxo-3-(2-oxo-1H-indol-3-ylidene)propyl]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(CC(=O)C(C#N)=C2C(=O)Nc3ccccc32)c(C(=O)OCC)c1C
InChIInChI=1S/C23H20N2O6S/c1-4-30-22(28)18-12(3)20(23(29)31-5-2)32-17(18)10-16(26)14(11-24)19-13-8-6-7-9-15(13)25-21(19)27/h6-9H,4-5,10H2,1-3H3,(H,25,27)
InChIKeyWGAZULWVXKXLMY-UHFFFAOYSA-N
XLogP3.45
TPSA122.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 53.45
H-Bond Donors ≤ 51
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 diethyl 5-[3-cyano-2-oxo-3-(2-oxo-1H-indol-3-ylidene)propyl]-3-methylthiophene-2,4-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-cyano-2-(2-oxo-1H-indol-3-ylidene)acetate
CID 3821093
diethyl 5-[3-cyano-4-(3-hydroxyphenyl)-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate
CID 3926092
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
ethyl (2E)-2-cyano-2-(5-methyl-2-oxo-1H-indol-3-ylidene)acetate
CID 21159980
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-(3-chloro-4-methoxyphenyl)-3-cyano-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate
CID 4008176
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-[4-(diethylamino)-2-hydroxyphenyl]-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate
CID 3991245
ethyl 2,4-dimethyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate
CID 5654
ethyl (2Z)-2-cyano-2-(3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate
CID 10587231
diethyl (3E)-2-oxo-3-(2-oxo-1H-indol-3-ylidene)butanedioate
CID 139078132

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[3-cyano-2-oxo-3-(2-oxo-1H-indol-3-ylidene)propyl]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[3-cyano-2-oxo-3-(2-oxo-1H-indol-3-ylidene)propyl]-3-methylthiophene-2,4-dicarboxylate (CID 3292514) is diethyl 5-[3-cyano-2-oxo-3-(2-oxo-1H-indol-3-ylidene)propyl]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[3-cyano-2-oxo-3-(2-oxo-1H-indol-3-ylidene)propyl]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[3-cyano-2-oxo-3-(2-oxo-1H-indol-3-ylidene)propyl]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(CC(=O)C(C#N)=C2C(=O)Nc3ccccc32)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[3-cyano-2-oxo-3-(2-oxo-1H-indol-3-ylidene)propyl]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is WGAZULWVXKXLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O6S/c1-4-30-22(28)18-12(3)20(23(29)31-5-2)32-17(18)10-16(26)14(11-24)19-13-8-6-7-9-15(13)25-21(19)27/h6-9H,4-5,10H2,1-3H3,(H,25,27).
What are the key properties of diethyl 5-[3-cyano-2-oxo-3-(2-oxo-1H-indol-3-ylidene)propyl]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[3-cyano-2-oxo-3-(2-oxo-1H-indol-3-ylidene)propyl]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 452.49 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[3-cyano-2-oxo-3-(2-oxo-1H-indol-3-ylidene)propyl]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 3292514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).