ethyl 2-amino-5-(cyanosulfanyl)-4-phenylthiophene-3-carboxylate

• ChemBase ID: 229650
• Molecular Formular: C14H12N2O2S2
• Molecular Mass: 304.38728
• Monoisotopic Mass: 304.03401963
• SMILES: c1(c(sc(c1c1ccccc1)SC#N)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)sc(c1c1ccccc1)SC#N
• InChI: InChI=1S/C14H12N2O2S2/c1-2-18-13(17)11-10(9-6-4-3-5-7-9)14(19-8-15)20-12(11)16/h3-7H,2,16H2,1H3
• InChIKey: MLIREKWWOLWNSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-5-(cyanosulfanyl)-4-phenylthiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-5-(cyanosulfanyl)-4-phenylthiophene-3-carboxylate
• Synonyms: 2-Amino-4-phenyl-5-thiocyanato-thiophene-3-carboxylic acid ethyl ester

Database IDs

• MDL Number: MFCD00426587
• PubChem SID: 164285560
• PubChem CID: 627637

CALCULATED PROPERTIES

• Acid pKa: 16.62804
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2116637
• LogD (pH = 7.4): 4.2116637
• Log P: 4.2116637
• Molar Refractivity: 81.9595 cm^3
• Polarizability: 32.10816 Å^3
• Polar Surface Area: 76.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.693

Product Information

• Purity: 95%