ethyl 5-amino-4-cyano-3-phenylthiophene-2-carboxylate

• ChemBase ID: 59458
• Molecular Formular: C14H12N2O2S
• Molecular Mass: 272.32228
• Monoisotopic Mass: 272.06194863
• SMILES: c1(c(c(c(s1)N)C#N)c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(c(c1c1ccccc1)C#N)N
• InChI: InChI=1S/C14H12N2O2S/c1-2-18-14(17)12-11(9-6-4-3-5-7-9)10(8-15)13(16)19-12/h3-7H,2,16H2,1H3
• InChIKey: BAFIEWUWVDMVSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-4-cyano-3-phenylthiophene-2-carboxylate
• IUPAC Traditional name: ethyl 5-amino-4-cyano-3-phenylthiophene-2-carboxylate
• Synonyms: 5-Amino-4-cyano-3-phenylthiophene-2-carboxylic acid ethyl ester

Database IDs

• MDL Number: MFCD01854697
• PubChem SID: 162064221
• PubChem CID: 4290243

CALCULATED PROPERTIES

• Acid pKa: 17.168407
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0868037
• LogD (pH = 7.4): 3.0868037
• Log P: 3.0868037
• Molar Refractivity: 74.4399 cm^3
• Polarizability: 29.18358 Å^3
• Polar Surface Area: 76.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%