ethyl 4-cyano-5-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-methylthiophene-2-carboxylate

C17H16N2O4S — CID 135579132

IUPACethyl 4-cyano-5-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(/N=C/c2cccc(OC)c2O)c(C#N)c1C
InChIInChI=1S/C17H16N2O4S/c1-4-23-17(21)15-10(2)12(8-18)16(24-15)19-9-11-6-5-7-13(22-3)14(11)20/h5-7,9,20H,4H2,1-3H3/b19-9+
InChIKeyIMIXUTROLCFMRD-DJKKODMXSA-N
MW344.39 g/mol
LogP3.57
Rot. Bonds5

About ethyl 4-cyano-5-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-methylthiophene-2-carboxylate

ethyl 4-cyano-5-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-methylthiophene-2-carboxylate (PubChem CID 135579132) has the molecular formula C17H16N2O4S and a molecular weight of 344.39 g/mol. Its IUPAC name is ethyl 4-cyano-5-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-5-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-methylthiophene-2-carboxylate
PubChem CID135579132
Molecular FormulaC17H16N2O4S
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC Nameethyl 4-cyano-5-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(/N=C/c2cccc(OC)c2O)c(C#N)c1C
InChIInChI=1S/C17H16N2O4S/c1-4-23-17(21)15-10(2)12(8-18)16(24-15)19-9-11-6-5-7-13(22-3)14(11)20/h5-7,9,20H,4H2,1-3H3/b19-9+
InChIKeyIMIXUTROLCFMRD-DJKKODMXSA-N
XLogP3.57
TPSA91.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(2-hydroxy-3-methoxyphenyl)methylideneamino]benzoate
CID 135657427
(1E)-N-(3-cyano-5-ethoxycarbonyl-4-methylthiophen-2-yl)ethanimidate
CID 135468933
ethyl 4-cyano-5-[(E)-[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-methylthiophene-2-carboxylate
CID 135699738
ethyl 5-acetyl-2-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4-methylthiophene-3-carboxylate
CID 135684984
ethyl N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamate
CID 135458848
ethyl 2-cyano-3-methoxybenzoate
CID 91882388
(E)-(2-hydroxy-3-methoxyphenyl)methylideneurea
CID 137275710
2-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]-4,5-dimethylthiophene-3-carbonitrile
CID 3721355
ethyl 4-methoxy-3-methyl-1-benzothiophene-2-carboxylate
CID 155577564
ethyl 4-[2-[2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]benzoate
CID 4932374
manganese(2+);2-methanehydrazonoyl-6-methoxyphenol;dichloride
CID 162116939
2-(2-aminoethyliminomethyl)-6-methoxyphenol
CID 136729153

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-5-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 4-cyano-5-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-methylthiophene-2-carboxylate (CID 135579132) is ethyl 4-cyano-5-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-5-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-5-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(/N=C/c2cccc(OC)c2O)c(C#N)c1C.
What is the InChIKey of ethyl 4-cyano-5-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-methylthiophene-2-carboxylate?
The InChIKey is IMIXUTROLCFMRD-DJKKODMXSA-N. The full InChI is InChI=1S/C17H16N2O4S/c1-4-23-17(21)15-10(2)12(8-18)16(24-15)19-9-11-6-5-7-13(22-3)14(11)20/h5-7,9,20H,4H2,1-3H3/b19-9+.
What are the key properties of ethyl 4-cyano-5-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-methylthiophene-2-carboxylate?
ethyl 4-cyano-5-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-methylthiophene-2-carboxylate has a molecular weight of 344.39 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-5-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 135579132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).