4-cyano-3-(4-methoxyphenyl)-5-(methylsulfanyl)thiophene-2-carboxylic acid

• ChemBase ID: 81964
• Molecular Formular: C14H11NO3S2
• Molecular Mass: 305.37204
• Monoisotopic Mass: 305.01803522
• SMILES: s1c(c(c(c1C(=O)O)c1ccc(cc1)OC)C#N)SC
• Canonical SMILES: N#Cc1c(SC)sc(c1c1ccc(cc1)OC)C(=O)O
• InChI: InChI=1S/C14H11NO3S2/c1-18-9-5-3-8(4-6-9)11-10(7-15)14(19-2)20-12(11)13(16)17/h3-6H,1-2H3,(H,16,17)
• InChIKey: CGHMBDXBFGRSNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyano-3-(4-methoxyphenyl)-5-(methylsulfanyl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 4-cyano-3-(4-methoxyphenyl)-5-(methylsulfanyl)thiophene-2-carboxylic acid
• Synonyms: 4-Cyano-3-(4-methoxyphenyl)-5-(methylthio)thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD00277044
• PubChem SID: 162069083
• PubChem CID: 2735862

CALCULATED PROPERTIES

• Acid pKa: 3.2970603
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.497929
• LogD (pH = 7.4): 0.25685173
• Log P: 3.6835735
• Molar Refractivity: 79.4439 cm^3
• Polarizability: 31.54469 Å^3
• Polar Surface Area: 70.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209-213°C

Safety Information

• Storage Warning: Irritant