ethyl 2-[(E)-[(dimethylamino)methylidene]amino]-4-phenylthiophene-3-carboxylate

• ChemBase ID: 261673
• Molecular Formular: C16H18N2O2S
• Molecular Mass: 302.39132
• Monoisotopic Mass: 302.10889883
• SMILES: c1(c(/N=C/N(C)C)scc1c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(/N=C/N(C)C)scc1c1ccccc1
• InChI: InChI=1S/C16H18N2O2S/c1-4-20-16(19)14-13(12-8-6-5-7-9-12)10-21-15(14)17-11-18(2)3/h5-11H,4H2,1-3H3/b17-11+
• InChIKey: BXJDJSHXYURFER-GZTJUZNOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(E)-[(dimethylamino)methylidene]amino]-4-phenylthiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-[(E)-[(dimethylamino)methylidene]amino]-4-phenylthiophene-3-carboxylate
• Synonyms: ethyl 2-[[(dimethylamino)methylidene]amino]-4-phenylthiophene-3-carboxylate

Database IDs

• MDL Number: MFCD01910953
• PubChem SID: 164317583
• PubChem CID: 9668808

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7547402
• LogD (pH = 7.4): 3.5045977
• Log P: 3.5334718
• Molar Refractivity: 87.0882 cm^3
• Polarizability: 33.588776 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 3.876

Product Information

• Purity: 95%