(1E)-N-(3-cyano-5-ethoxycarbonyl-4-methylthiophen-2-yl)ethanimidate

C11H11N2O3S- — CID 135468933

IUPAC(1E)-N-(3-cyano-5-ethoxycarbonyl-4-methylthiophen-2-yl)ethanimidate
SMILESCCOC(=O)c1sc(/N=C(\C)[O-])c(C#N)c1C
InChIInChI=1S/C11H12N2O3S/c1-4-16-11(15)9-6(2)8(5-12)10(17-9)13-7(3)14/h4H2,1-3H3,(H,13,14)/p-1
InChIKeyHOXMUFDZGGNNEA-UHFFFAOYSA-M
MW251.29 g/mol
LogP1.52
Rot. Bonds3

About (1E)-N-(3-cyano-5-ethoxycarbonyl-4-methylthiophen-2-yl)ethanimidate

(1E)-N-(3-cyano-5-ethoxycarbonyl-4-methylthiophen-2-yl)ethanimidate (PubChem CID 135468933) has the molecular formula C11H11N2O3S- and a molecular weight of 251.29 g/mol. Its IUPAC name is (1E)-N-(3-cyano-5-ethoxycarbonyl-4-methylthiophen-2-yl)ethanimidate.

Molecular Properties

Compound Name(1E)-N-(3-cyano-5-ethoxycarbonyl-4-methylthiophen-2-yl)ethanimidate
PubChem CID135468933
Molecular FormulaC11H11N2O3S-
Molecular Weight251.29 g/mol
Exact Mass251.05
IUPAC Name(1E)-N-(3-cyano-5-ethoxycarbonyl-4-methylthiophen-2-yl)ethanimidate
SMILESCCOC(=O)c1sc(/N=C(\C)[O-])c(C#N)c1C
InChIInChI=1S/C11H12N2O3S/c1-4-16-11(15)9-6(2)8(5-12)10(17-9)13-7(3)14/h4H2,1-3H3,(H,13,14)/p-1
InChIKeyHOXMUFDZGGNNEA-UHFFFAOYSA-M
XLogP1.52
TPSA85.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethane;ethyl 4-cyano-3-methyl-5-methylsulfanylthiophene-2-carboxylate
CID 143914737
ethyl 4-cyano-5-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-methylthiophene-2-carboxylate
CID 135579132
ethyl 4-cyano-3-methyl-5-[(2-methylsulfanylacetyl)amino]thiophene-2-carboxylate
CID 123304418
ethyl 4-cyano-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate
CID 731725
ethyl 4-cyano-3-methyl-5-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]thiophene-2-carboxylate
CID 23774614
ethyl 5-[[2-(1-adamantyl)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 2960383
ethyl 3-amino-4-cyano-5-(methylamino)thiophene-2-carboxylate
CID 103424239
ethyl 4-cyano-5-[3-cyano-4-(4-hydroxy-3,5-diiodophenyl)-2-oxobut-3-enyl]-3-methylthiophene-2-carboxylate
CID 4989145
ethyl 3-amino-5-tert-butyl-4-cyanothiophene-2-carboxylate
CID 100766853
ethyl 4-cyano-5-[(4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate
CID 2672014
[1-[(3-cyano-5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-1-oxobutan-2-yl] pyridine-4-carboxylate
CID 23972366
ethyl 5-amino-4-cyano-3-phenylthiophene-2-carboxylate
CID 4290243

Frequently Asked Questions

What is the IUPAC name of (1E)-N-(3-cyano-5-ethoxycarbonyl-4-methylthiophen-2-yl)ethanimidate?
The IUPAC name of (1E)-N-(3-cyano-5-ethoxycarbonyl-4-methylthiophen-2-yl)ethanimidate (CID 135468933) is (1E)-N-(3-cyano-5-ethoxycarbonyl-4-methylthiophen-2-yl)ethanimidate.
What is the SMILES notation for (1E)-N-(3-cyano-5-ethoxycarbonyl-4-methylthiophen-2-yl)ethanimidate?
The canonical SMILES for (1E)-N-(3-cyano-5-ethoxycarbonyl-4-methylthiophen-2-yl)ethanimidate is CCOC(=O)c1sc(/N=C(\C)[O-])c(C#N)c1C.
What is the InChIKey of (1E)-N-(3-cyano-5-ethoxycarbonyl-4-methylthiophen-2-yl)ethanimidate?
The InChIKey is HOXMUFDZGGNNEA-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H12N2O3S/c1-4-16-11(15)9-6(2)8(5-12)10(17-9)13-7(3)14/h4H2,1-3H3,(H,13,14)/p-1.
What are the key properties of (1E)-N-(3-cyano-5-ethoxycarbonyl-4-methylthiophen-2-yl)ethanimidate?
(1E)-N-(3-cyano-5-ethoxycarbonyl-4-methylthiophen-2-yl)ethanimidate has a molecular weight of 251.29 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-N-(3-cyano-5-ethoxycarbonyl-4-methylthiophen-2-yl)ethanimidate is sourced from PubChem (CID 135468933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).