ethyl 3-amino-4-cyano-5-(ethylamino)thiophene-2-carboxylate

• ChemBase ID: 234945
• Molecular Formular: C10H13N3O2S
• Molecular Mass: 239.29412
• Monoisotopic Mass: 239.07284767
• SMILES: c1(sc(c(c1N)C#N)NCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(c(c1N)C#N)NCC
• InChI: InChI=1S/C10H13N3O2S/c1-3-13-9-6(5-11)7(12)8(16-9)10(14)15-4-2/h13H,3-4,12H2,1-2H3
• InChIKey: HMIQCJAVDMBMET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-4-cyano-5-(ethylamino)thiophene-2-carboxylate
• IUPAC Traditional name: ethyl 3-amino-4-cyano-5-(ethylamino)thiophene-2-carboxylate
• Synonyms: ethyl 3-amino-4-cyano-5-(ethylamino)thiophene-2-carboxylate

Database IDs

• MDL Number: MFCD06357833
• PubChem SID: 164290855
• PubChem CID: 2512472

CALCULATED PROPERTIES

• Acid pKa: 16.836351
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9191644
• LogD (pH = 7.4): 1.9191644
• Log P: 1.9191644
• Molar Refractivity: 64.2461 cm^3
• Polarizability: 23.121117 Å^3
• Polar Surface Area: 88.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.455

Product Information

• Purity: 95%