diethyl 5-[3-cyano-2-oxo-4-(4-prop-2-ynoxyphenyl)but-3-enyl]-3-methylthiophene-2,4-dicarboxylate

C25H23NO6S — CID 3377799

IUPACdiethyl 5-[3-cyano-2-oxo-4-(4-prop-2-ynoxyphenyl)but-3-enyl]-3-methylthiophene-2,4-dicarboxylate
SMILESC#CCOc1ccc(C=C(C#N)C(=O)Cc2sc(C(=O)OCC)c(C)c2C(=O)OCC)cc1
InChIInChI=1S/C25H23NO6S/c1-5-12-32-19-10-8-17(9-11-19)13-18(15-26)20(27)14-21-22(24(28)30-6-2)16(4)23(33-21)25(29)31-7-3/h1,8-11,13H,6-7,12,14H2,2-4H3
InChIKeyHXWYMWWPTGLYRC-UHFFFAOYSA-N
MW465.53 g/mol
LogP4.14
Rot. Bonds10

About diethyl 5-[3-cyano-2-oxo-4-(4-prop-2-ynoxyphenyl)but-3-enyl]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[3-cyano-2-oxo-4-(4-prop-2-ynoxyphenyl)but-3-enyl]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 3377799) has the molecular formula C25H23NO6S and a molecular weight of 465.53 g/mol. Its IUPAC name is diethyl 5-[3-cyano-2-oxo-4-(4-prop-2-ynoxyphenyl)but-3-enyl]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[3-cyano-2-oxo-4-(4-prop-2-ynoxyphenyl)but-3-enyl]-3-methylthiophene-2,4-dicarboxylate
PubChem CID3377799
Molecular FormulaC25H23NO6S
Molecular Weight465.53 g/mol
Exact Mass465.12
IUPAC Namediethyl 5-[3-cyano-2-oxo-4-(4-prop-2-ynoxyphenyl)but-3-enyl]-3-methylthiophene-2,4-dicarboxylate
SMILESC#CCOc1ccc(C=C(C#N)C(=O)Cc2sc(C(=O)OCC)c(C)c2C(=O)OCC)cc1
InChIInChI=1S/C25H23NO6S/c1-5-12-32-19-10-8-17(9-11-19)13-18(15-26)20(27)14-21-22(24(28)30-6-2)16(4)23(33-21)25(29)31-7-3/h1,8-11,13H,6-7,12,14H2,2-4H3
InChIKeyHXWYMWWPTGLYRC-UHFFFAOYSA-N
XLogP4.14
TPSA102.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 54.14
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze diethyl 5-[3-cyano-2-oxo-4-(4-prop-2-ynoxyphenyl)but-3-enyl]-3-methylthiophene-2,4-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-4-(3-hydroxyphenyl)-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate
CID 3926092
ethyl 2-[[(E)-2-cyano-3-(4-prop-2-ynoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 21382461
diethyl 5-[(Z)-4-(3-chloro-4-methoxyphenyl)-3-cyano-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate
CID 124551544
diethyl 5-[4-(3-chloro-4-methoxyphenyl)-3-cyano-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate
CID 4008176
diethyl 5-[3-cyano-4-[4-(diethylamino)-2-hydroxyphenyl]-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate
CID 3991245
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
(Z)-2-cyano-N-methyl-3-(4-prop-2-ynoxyphenyl)prop-2-enamide
CID 47436222
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
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
2-methoxyethyl 2-cyano-3-(4-prop-2-ynoxyphenyl)prop-2-enoate
CID 78905914

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[3-cyano-2-oxo-4-(4-prop-2-ynoxyphenyl)but-3-enyl]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[3-cyano-2-oxo-4-(4-prop-2-ynoxyphenyl)but-3-enyl]-3-methylthiophene-2,4-dicarboxylate (CID 3377799) is diethyl 5-[3-cyano-2-oxo-4-(4-prop-2-ynoxyphenyl)but-3-enyl]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[3-cyano-2-oxo-4-(4-prop-2-ynoxyphenyl)but-3-enyl]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[3-cyano-2-oxo-4-(4-prop-2-ynoxyphenyl)but-3-enyl]-3-methylthiophene-2,4-dicarboxylate is C#CCOc1ccc(C=C(C#N)C(=O)Cc2sc(C(=O)OCC)c(C)c2C(=O)OCC)cc1.
What is the InChIKey of diethyl 5-[3-cyano-2-oxo-4-(4-prop-2-ynoxyphenyl)but-3-enyl]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is HXWYMWWPTGLYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO6S/c1-5-12-32-19-10-8-17(9-11-19)13-18(15-26)20(27)14-21-22(24(28)30-6-2)16(4)23(33-21)25(29)31-7-3/h1,8-11,13H,6-7,12,14H2,2-4H3.
What are the key properties of diethyl 5-[3-cyano-2-oxo-4-(4-prop-2-ynoxyphenyl)but-3-enyl]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[3-cyano-2-oxo-4-(4-prop-2-ynoxyphenyl)but-3-enyl]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 465.53 g/mol, XLogP of 4.14, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[3-cyano-2-oxo-4-(4-prop-2-ynoxyphenyl)but-3-enyl]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 3377799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).