ethyl 4-cyano-5-[(E)-[(dimethylamino)methylidene]amino]-3-methylthiophene-2-carboxylate

• ChemBase ID: 257342
• Molecular Formular: C12H15N3O2S
• Molecular Mass: 265.3314
• Monoisotopic Mass: 265.08849774
• SMILES: c1(c(sc(c1C)C(=O)OCC)/N=C/N(C)C)C#N
• Canonical SMILES: CCOC(=O)c1sc(c(c1C)C#N)/N=C/N(C)C
• InChI: InChI=1S/C12H15N3O2S/c1-5-17-12(16)10-8(2)9(6-13)11(18-10)14-7-15(3)4/h7H,5H2,1-4H3/b14-7+
• InChIKey: OURFEXLLNDJOHA-VGOFMYFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-cyano-5-[(E)-[(dimethylamino)methylidene]amino]-3-methylthiophene-2-carboxylate
• IUPAC Traditional name: ethyl 4-cyano-5-[(E)-[(dimethylamino)methylidene]amino]-3-methylthiophene-2-carboxylate
• Synonyms: ethyl 4-cyano-5-{[(1E)-(dimethylamino)methylene]amino}-3-methylthiophene-2-carboxylate

Database IDs

• MDL Number: MFCD11099661
• PubChem SID: 164313252
• PubChem CID: 42917013

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5355806
• LogD (pH = 7.4): 2.3524673
• Log P: 2.3882036
• Molar Refractivity: 72.4989 cm^3
• Polarizability: 26.302513 Å^3
• Polar Surface Area: 65.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Hydrophobicity(logP): 2.293

Product Information

• Purity: 95%