diethyl 5-[4-(5-bromo-2-prop-2-enoxyphenyl)-3-cyano-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate

C25H24BrNO6S — CID 3396278

IUPACdiethyl 5-[4-(5-bromo-2-prop-2-enoxyphenyl)-3-cyano-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate
SMILESC=CCOc1ccc(Br)cc1C=C(C#N)C(=O)Cc1sc(C(=O)OCC)c(C)c1C(=O)OCC
InChIInChI=1S/C25H24BrNO6S/c1-5-10-33-20-9-8-18(26)12-16(20)11-17(14-27)19(28)13-21-22(24(29)31-6-2)15(4)23(34-21)25(30)32-7-3/h5,8-9,11-12H,1,6-7,10,13H2,2-4H3
InChIKeyZJVLUADJLITWNT-UHFFFAOYSA-N
MW546.44 g/mol
LogP5.46
Rot. Bonds11

About diethyl 5-[4-(5-bromo-2-prop-2-enoxyphenyl)-3-cyano-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[4-(5-bromo-2-prop-2-enoxyphenyl)-3-cyano-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 3396278) has the molecular formula C25H24BrNO6S and a molecular weight of 546.44 g/mol. Its IUPAC name is diethyl 5-[4-(5-bromo-2-prop-2-enoxyphenyl)-3-cyano-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[4-(5-bromo-2-prop-2-enoxyphenyl)-3-cyano-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate
PubChem CID3396278
Molecular FormulaC25H24BrNO6S
Molecular Weight546.44 g/mol
Exact Mass545.05
IUPAC Namediethyl 5-[4-(5-bromo-2-prop-2-enoxyphenyl)-3-cyano-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate
SMILESC=CCOc1ccc(Br)cc1C=C(C#N)C(=O)Cc1sc(C(=O)OCC)c(C)c1C(=O)OCC
InChIInChI=1S/C25H24BrNO6S/c1-5-10-33-20-9-8-18(26)12-16(20)11-17(14-27)19(28)13-21-22(24(29)31-6-2)15(4)23(34-21)25(30)32-7-3/h5,8-9,11-12H,1,6-7,10,13H2,2-4H3
InChIKeyZJVLUADJLITWNT-UHFFFAOYSA-N
XLogP5.46
TPSA102.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.44
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

diethyl 5-[3-cyano-4-[4-(diethylamino)-2-hydroxyphenyl]-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate
CID 3991245
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-(3-hydroxyphenyl)-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate
CID 3926092
diethyl 5-[3-cyano-2-oxo-4-(4-prop-2-ynoxyphenyl)but-3-enyl]-3-methylthiophene-2,4-dicarboxylate
CID 3377799
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-[3-cyano-2-oxo-4-(4-propan-2-yloxyphenyl)but-3-enyl]-3-methylthiophene-2,4-dicarboxylate
CID 4662153
ethyl 2-[[(E)-3-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 21382377
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
(E)-3-(5-bromo-2-prop-2-enoxyphenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 2350414
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 (Z)-3-(5-bromo-2-phenylmethoxyphenyl)-2-cyanoprop-2-enoate
CID 19183420

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[4-(5-bromo-2-prop-2-enoxyphenyl)-3-cyano-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[4-(5-bromo-2-prop-2-enoxyphenyl)-3-cyano-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate (CID 3396278) is diethyl 5-[4-(5-bromo-2-prop-2-enoxyphenyl)-3-cyano-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[4-(5-bromo-2-prop-2-enoxyphenyl)-3-cyano-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[4-(5-bromo-2-prop-2-enoxyphenyl)-3-cyano-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate is C=CCOc1ccc(Br)cc1C=C(C#N)C(=O)Cc1sc(C(=O)OCC)c(C)c1C(=O)OCC.
What is the InChIKey of diethyl 5-[4-(5-bromo-2-prop-2-enoxyphenyl)-3-cyano-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is ZJVLUADJLITWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrNO6S/c1-5-10-33-20-9-8-18(26)12-16(20)11-17(14-27)19(28)13-21-22(24(29)31-6-2)15(4)23(34-21)25(30)32-7-3/h5,8-9,11-12H,1,6-7,10,13H2,2-4H3.
What are the key properties of diethyl 5-[4-(5-bromo-2-prop-2-enoxyphenyl)-3-cyano-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[4-(5-bromo-2-prop-2-enoxyphenyl)-3-cyano-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 546.44 g/mol, XLogP of 5.46, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[4-(5-bromo-2-prop-2-enoxyphenyl)-3-cyano-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 3396278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).