2-amino-4-(3,4-dimethoxyphenyl)thiophene-3-carbonitrile

• ChemBase ID: 26240
• Molecular Formular: C13H12N2O2S
• Molecular Mass: 260.31158
• Monoisotopic Mass: 260.06194863
• SMILES: c1(c(csc1N)c1cc(c(cc1)OC)OC)C#N
• Canonical SMILES: COc1cc(ccc1OC)c1csc(c1C#N)N
• InChI: InChI=1S/C13H12N2O2S/c1-16-11-4-3-8(5-12(11)17-2)10-7-18-13(15)9(10)6-14/h3-5,7H,15H2,1-2H3
• InChIKey: QEDSBOVKPQYQKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(3,4-dimethoxyphenyl)thiophene-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(3,4-dimethoxyphenyl)thiophene-3-carbonitrile
• Synonyms: 2-Amino-4-(3,4-dimethoxyphenyl)thiophene-3-carbonitrile

Database IDs

• CAS Number: 884497-31-8
• MDL Number: MFCD02854974
• PubChem SID: 160989547
• PubChem CID: 3855541

CALCULATED PROPERTIES

• Acid pKa: 19.240187
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2787368
• LogD (pH = 7.4): 2.2787368
• Log P: 2.2787368
• Molar Refractivity: 70.8083 cm^3
• Polarizability: 27.930117 Å^3
• Polar Surface Area: 68.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false