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

C25H27NO6S — CID 4662153

IUPACdiethyl 5-[3-cyano-2-oxo-4-(4-propan-2-yloxyphenyl)but-3-enyl]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(CC(=O)C(C#N)=Cc2ccc(OC(C)C)cc2)c(C(=O)OCC)c1C
InChIInChI=1S/C25H27NO6S/c1-6-30-24(28)22-16(5)23(25(29)31-7-2)33-21(22)13-20(27)18(14-26)12-17-8-10-19(11-9-17)32-15(3)4/h8-12,15H,6-7,13H2,1-5H3
InChIKeyNRNQPNKKNSDWRY-UHFFFAOYSA-N
MW469.56 g/mol
LogP4.92
Rot. Bonds10

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

diethyl 5-[3-cyano-2-oxo-4-(4-propan-2-yloxyphenyl)but-3-enyl]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 4662153) has the molecular formula C25H27NO6S and a molecular weight of 469.56 g/mol. Its IUPAC name is diethyl 5-[3-cyano-2-oxo-4-(4-propan-2-yloxyphenyl)but-3-enyl]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[3-cyano-2-oxo-4-(4-propan-2-yloxyphenyl)but-3-enyl]-3-methylthiophene-2,4-dicarboxylate
PubChem CID4662153
Molecular FormulaC25H27NO6S
Molecular Weight469.56 g/mol
Exact Mass469.16
IUPAC Namediethyl 5-[3-cyano-2-oxo-4-(4-propan-2-yloxyphenyl)but-3-enyl]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(CC(=O)C(C#N)=Cc2ccc(OC(C)C)cc2)c(C(=O)OCC)c1C
InChIInChI=1S/C25H27NO6S/c1-6-30-24(28)22-16(5)23(25(29)31-7-2)33-21(22)13-20(27)18(14-26)12-17-8-10-19(11-9-17)32-15(3)4/h8-12,15H,6-7,13H2,1-5H3
InChIKeyNRNQPNKKNSDWRY-UHFFFAOYSA-N
XLogP4.92
TPSA102.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 54.92
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-[3-cyano-2-oxo-4-(4-prop-2-ynoxyphenyl)but-3-enyl]-3-methylthiophene-2,4-dicarboxylate
CID 3377799
diethyl 5-[3-cyano-4-(3-hydroxyphenyl)-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate
CID 3926092
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
ethyl (Z)-2-cyano-3-(4-propan-2-yloxyphenyl)prop-2-enoate
CID 6388784
diethyl 5-[3-cyano-4-[4-(diethylamino)-2-hydroxyphenyl]-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate
CID 3991245
diethyl 5-[(Z)-3-cyano-4-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate
CID 124548206
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-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate
CID 124554761
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 4-cyano-5-[3-cyano-4-(4-hydroxy-3,5-diiodophenyl)-2-oxobut-3-enyl]-3-methylthiophene-2-carboxylate
CID 4989145
ethyl 4-[2-cyano-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 4806301

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[3-cyano-2-oxo-4-(4-propan-2-yloxyphenyl)but-3-enyl]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[3-cyano-2-oxo-4-(4-propan-2-yloxyphenyl)but-3-enyl]-3-methylthiophene-2,4-dicarboxylate (CID 4662153) is diethyl 5-[3-cyano-2-oxo-4-(4-propan-2-yloxyphenyl)but-3-enyl]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[3-cyano-2-oxo-4-(4-propan-2-yloxyphenyl)but-3-enyl]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[3-cyano-2-oxo-4-(4-propan-2-yloxyphenyl)but-3-enyl]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(CC(=O)C(C#N)=Cc2ccc(OC(C)C)cc2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[3-cyano-2-oxo-4-(4-propan-2-yloxyphenyl)but-3-enyl]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is NRNQPNKKNSDWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO6S/c1-6-30-24(28)22-16(5)23(25(29)31-7-2)33-21(22)13-20(27)18(14-26)12-17-8-10-19(11-9-17)32-15(3)4/h8-12,15H,6-7,13H2,1-5H3.
What are the key properties of diethyl 5-[3-cyano-2-oxo-4-(4-propan-2-yloxyphenyl)but-3-enyl]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[3-cyano-2-oxo-4-(4-propan-2-yloxyphenyl)but-3-enyl]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 469.56 g/mol, XLogP of 4.92, 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-propan-2-yloxyphenyl)but-3-enyl]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 4662153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).