ethyl (5E)-5-(ethoxymethylidene)-3-(4-methylphenoxy)-4-oxo-6,7-dihydro-2-benzothiophene-1-carboxylate

C21H22O5S — CID 70034707

IUPACethyl (5E)-5-(ethoxymethylidene)-3-(4-methylphenoxy)-4-oxo-6,7-dihydro-2-benzothiophene-1-carboxylate
SMILESCCO/C=C1\CCc2c(C(=O)OCC)sc(Oc3ccc(C)cc3)c2C1=O
InChIInChI=1S/C21H22O5S/c1-4-24-12-14-8-11-16-17(18(14)22)21(27-19(16)20(23)25-5-2)26-15-9-6-13(3)7-10-15/h6-7,9-10,12H,4-5,8,11H2,1-3H3/b14-12+
InChIKeyUIGOLDKKZWZMMM-WYMLVPIESA-N
MW386.47 g/mol
LogP5.07
Rot. Bonds6

About ethyl (5E)-5-(ethoxymethylidene)-3-(4-methylphenoxy)-4-oxo-6,7-dihydro-2-benzothiophene-1-carboxylate

ethyl (5E)-5-(ethoxymethylidene)-3-(4-methylphenoxy)-4-oxo-6,7-dihydro-2-benzothiophene-1-carboxylate (PubChem CID 70034707) has the molecular formula C21H22O5S and a molecular weight of 386.47 g/mol. Its IUPAC name is ethyl (5E)-5-(ethoxymethylidene)-3-(4-methylphenoxy)-4-oxo-6,7-dihydro-2-benzothiophene-1-carboxylate.

Molecular Properties

Compound Nameethyl (5E)-5-(ethoxymethylidene)-3-(4-methylphenoxy)-4-oxo-6,7-dihydro-2-benzothiophene-1-carboxylate
PubChem CID70034707
Molecular FormulaC21H22O5S
Molecular Weight386.47 g/mol
Exact Mass386.12
IUPAC Nameethyl (5E)-5-(ethoxymethylidene)-3-(4-methylphenoxy)-4-oxo-6,7-dihydro-2-benzothiophene-1-carboxylate
SMILESCCO/C=C1\CCc2c(C(=O)OCC)sc(Oc3ccc(C)cc3)c2C1=O
InChIInChI=1S/C21H22O5S/c1-4-24-12-14-8-11-16-17(18(14)22)21(27-19(16)20(23)25-5-2)26-15-9-6-13(3)7-10-15/h6-7,9-10,12H,4-5,8,11H2,1-3H3/b14-12+
InChIKeyUIGOLDKKZWZMMM-WYMLVPIESA-N
XLogP5.07
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.47
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (5E)-3-(2,3-dihydro-1-benzofuran-6-yloxy)-5-(ethoxymethylidene)-4-oxo-6,7-dihydro-2-benzothiophene-1-carboxylate
CID 70031740
ethyl 8-(4-methylphenoxy)-4,5-dihydro-1H-thieno[3,4-g]indazol-1-ium-6-carboxylate
CID 142089073
ethyl 8-(4-fluorophenoxy)-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxylate
CID 70033556
ethyl 8-(4-acetyl-3-methoxyphenoxy)-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxylate
CID 70031123
8-[(6-chloro-3-pyridinyl)oxy]-4,5-dihydrothieno[3,4-g][1,2]benzothiazole-6-carboxylic acid;ethyl 8-[(6-chloro-3-pyridinyl)oxy]-4,5-dihydrothieno[3,4-g][1,2]benzothiazole-6-carboxylate
CID 158733709
methane;8-(4-methylphenoxy)-4,5-dihydro-1H-thieno[3,4-g]indazole-6-carboxylic acid
CID 158830341
ethyl (5E)-5-(dimethylaminomethylidene)-4-oxo-3-[2-tri(propan-2-yl)silylethynyl]-6,7-dihydro-2-benzothiophene-1-carboxylate
CID 171457487
ethyl 3-hydroxy-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
CID 59088931
ethyl 1-methyl-8-[(6-morpholin-4-ylsulfonyl-1,3-benzodioxol-5-yl)oxy]-4,5-dihydrothieno[3,4-g]indazole-6-carboxylate
CID 70034881
diethyl 3,6-bis(4-fluorophenyl)thieno[3,2-b]thiophene-2,5-dicarboxylate
CID 134386122
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-methylbenzoate;hydrochloride
CID 172804692

Frequently Asked Questions

What is the IUPAC name of ethyl (5E)-5-(ethoxymethylidene)-3-(4-methylphenoxy)-4-oxo-6,7-dihydro-2-benzothiophene-1-carboxylate?
The IUPAC name of ethyl (5E)-5-(ethoxymethylidene)-3-(4-methylphenoxy)-4-oxo-6,7-dihydro-2-benzothiophene-1-carboxylate (CID 70034707) is ethyl (5E)-5-(ethoxymethylidene)-3-(4-methylphenoxy)-4-oxo-6,7-dihydro-2-benzothiophene-1-carboxylate.
What is the SMILES notation for ethyl (5E)-5-(ethoxymethylidene)-3-(4-methylphenoxy)-4-oxo-6,7-dihydro-2-benzothiophene-1-carboxylate?
The canonical SMILES for ethyl (5E)-5-(ethoxymethylidene)-3-(4-methylphenoxy)-4-oxo-6,7-dihydro-2-benzothiophene-1-carboxylate is CCO/C=C1\CCc2c(C(=O)OCC)sc(Oc3ccc(C)cc3)c2C1=O.
What is the InChIKey of ethyl (5E)-5-(ethoxymethylidene)-3-(4-methylphenoxy)-4-oxo-6,7-dihydro-2-benzothiophene-1-carboxylate?
The InChIKey is UIGOLDKKZWZMMM-WYMLVPIESA-N. The full InChI is InChI=1S/C21H22O5S/c1-4-24-12-14-8-11-16-17(18(14)22)21(27-19(16)20(23)25-5-2)26-15-9-6-13(3)7-10-15/h6-7,9-10,12H,4-5,8,11H2,1-3H3/b14-12+.
What are the key properties of ethyl (5E)-5-(ethoxymethylidene)-3-(4-methylphenoxy)-4-oxo-6,7-dihydro-2-benzothiophene-1-carboxylate?
ethyl (5E)-5-(ethoxymethylidene)-3-(4-methylphenoxy)-4-oxo-6,7-dihydro-2-benzothiophene-1-carboxylate has a molecular weight of 386.47 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5E)-5-(ethoxymethylidene)-3-(4-methylphenoxy)-4-oxo-6,7-dihydro-2-benzothiophene-1-carboxylate is sourced from PubChem (CID 70034707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).