2-amino-4-(4-methoxyphenyl)-5-methylthiophene-3-carbonitrile

• ChemBase ID: 26680
• Molecular Formular: C13H12N2OS
• Molecular Mass: 244.31218
• Monoisotopic Mass: 244.06703401
• SMILES: c1(c(sc(c1c1ccc(cc1)OC)C)N)C#N
• Canonical SMILES: COc1ccc(cc1)c1c(C)sc(c1C#N)N
• InChI: InChI=1S/C13H12N2OS/c1-8-12(11(7-14)13(15)17-8)9-3-5-10(16-2)6-4-9/h3-6H,15H2,1-2H3
• InChIKey: DOBQZXVLOBZACE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(4-methoxyphenyl)-5-methylthiophene-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(4-methoxyphenyl)-5-methylthiophene-3-carbonitrile
• Synonyms: 2-Amino-4-(4-methoxyphenyl)-5-methylthiophene-3-carbonitrile

Database IDs

• CAS Number: 100005-23-0
• MDL Number: MFCD02609524
• PubChem SID: 160989987
• PubChem CID: 672399

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.082269
• LogD (pH = 7.4): 3.082269
• Log P: 3.082269
• Molar Refractivity: 69.4014 cm^3
• Polarizability: 27.174751 Å^3
• Polar Surface Area: 59.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false