ethyl 2-[(Z)-[amino(phenyl)methylidene]amino]-5-methylthiophene-3-carboxylate

C15H16N2O2S — CID 91673209

IUPACethyl 2-[(Z)-[amino(phenyl)methylidene]amino]-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(C)sc1/N=C(\N)c1ccccc1
InChIInChI=1S/C15H16N2O2S/c1-3-19-15(18)12-9-10(2)20-14(12)17-13(16)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3,(H2,16,17)
InChIKeyNYEGNAJGUHQWHD-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.27
Rot. Bonds4

About ethyl 2-[(Z)-[amino(phenyl)methylidene]amino]-5-methylthiophene-3-carboxylate

ethyl 2-[(Z)-[amino(phenyl)methylidene]amino]-5-methylthiophene-3-carboxylate (PubChem CID 91673209) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is ethyl 2-[(Z)-[amino(phenyl)methylidene]amino]-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(Z)-[amino(phenyl)methylidene]amino]-5-methylthiophene-3-carboxylate
PubChem CID91673209
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Nameethyl 2-[(Z)-[amino(phenyl)methylidene]amino]-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(C)sc1/N=C(\N)c1ccccc1
InChIInChI=1S/C15H16N2O2S/c1-3-19-15(18)12-9-10(2)20-14(12)17-13(16)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3,(H2,16,17)
InChIKeyNYEGNAJGUHQWHD-UHFFFAOYSA-N
XLogP3.27
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

CID 158970570
CID 158970570
ethyl 2-ethyl-5-methylthiophene-3-carboxylate
CID 134970605
ethyl 2-(N'-hydroxycarbamimidoyl)benzoate
CID 86745772
ethyl benzoate;phthalic acid
CID 159584831
ethyl 2-[(3-hydroxybenzoyl)amino]-5-methylthiophene-3-carboxylate
CID 63616683
ethyl 5-methyl-2-(pyridine-2-carbonylamino)thiophene-3-carboxylate
CID 60795103
ethyl 2-methyl-4-phenacylthieno[3,2-b]pyrrole-5-carboxylate
CID 1438939
chloroethane;ethyl benzoate
CID 91175503
ethyl benzoate;toluene
CID 23150750
bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl benzoate
CID 67172925
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 2-[(2,5-dimethylthiophene-3-carbonyl)-ethylamino]benzoate
CID 86973380

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(Z)-[amino(phenyl)methylidene]amino]-5-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(Z)-[amino(phenyl)methylidene]amino]-5-methylthiophene-3-carboxylate (CID 91673209) is ethyl 2-[(Z)-[amino(phenyl)methylidene]amino]-5-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(Z)-[amino(phenyl)methylidene]amino]-5-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(Z)-[amino(phenyl)methylidene]amino]-5-methylthiophene-3-carboxylate is CCOC(=O)c1cc(C)sc1/N=C(\N)c1ccccc1.
What is the InChIKey of ethyl 2-[(Z)-[amino(phenyl)methylidene]amino]-5-methylthiophene-3-carboxylate?
The InChIKey is NYEGNAJGUHQWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-3-19-15(18)12-9-10(2)20-14(12)17-13(16)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3,(H2,16,17).
What are the key properties of ethyl 2-[(Z)-[amino(phenyl)methylidene]amino]-5-methylthiophene-3-carboxylate?
ethyl 2-[(Z)-[amino(phenyl)methylidene]amino]-5-methylthiophene-3-carboxylate has a molecular weight of 288.37 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(Z)-[amino(phenyl)methylidene]amino]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 91673209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).