ethyl 2-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate

C16H17NO4S — CID 135648554

IUPACethyl 2-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(/N=C/c2ccc(O)cc2O)sc(C)c1C
InChIInChI=1S/C16H17NO4S/c1-4-21-16(20)14-9(2)10(3)22-15(14)17-8-11-5-6-12(18)7-13(11)19/h5-8,18-19H,4H2,1-3H3/b17-8+
InChIKeyASHCOPOMRVEMGQ-CAOOACKPSA-N
MW319.38 g/mol
LogP3.70
Rot. Bonds4

About ethyl 2-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 135648554) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is ethyl 2-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID135648554
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Nameethyl 2-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(/N=C/c2ccc(O)cc2O)sc(C)c1C
InChIInChI=1S/C16H17NO4S/c1-4-21-16(20)14-9(2)10(3)22-15(14)17-8-11-5-6-12(18)7-13(11)19/h5-8,18-19H,4H2,1-3H3/b17-8+
InChIKeyASHCOPOMRVEMGQ-CAOOACKPSA-N
XLogP3.70
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(5-chloro-2-hydroxyphenyl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate
CID 915796
diethyl 5-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-methylthiophene-2,4-dicarboxylate
CID 135592301
diethyl 5-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-methylthiophene-2,4-dicarboxylate
CID 4664556
ethyl 2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate
CID 3473550
4-chloro-2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)iminomethyl]-6-nitrophenolate
CID 7114221
ethyl 2-[(1,3-dioxoinden-2-yl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate
CID 4156714
ethyl 2-[(1-hydroxynaphthalen-2-yl)methylideneamino]-4-methyl-5-propylthiophene-3-carboxylate
CID 1049821
ethyl 2-[[2-(2,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5-dimethylthiophene-3-carboxylate
CID 5235496
ethyl 2-[(E)-[2-(2,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5-dimethylthiophene-3-carboxylate
CID 135544703
ethyl 5-acetyl-2-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4-methylthiophene-3-carboxylate
CID 135684984
ethyl 2-[(E)-(2,4-dihydroxyphenyl)methylidenehydrazinylidene]-3-methyl-1,3-thiazole-4-carboxylate
CID 135841748
ethyl 4,5-dimethyl-2-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylideneamino]thiophene-3-carboxylate
CID 92538915

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate (CID 135648554) is ethyl 2-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(/N=C/c2ccc(O)cc2O)sc(C)c1C.
What is the InChIKey of ethyl 2-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is ASHCOPOMRVEMGQ-CAOOACKPSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-4-21-16(20)14-9(2)10(3)22-15(14)17-8-11-5-6-12(18)7-13(11)19/h5-8,18-19H,4H2,1-3H3/b17-8+.
What are the key properties of ethyl 2-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 319.38 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 135648554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).