3-benzoyl-4,5-dimethylthiophen-2-amine

• ChemBase ID: 816107
• Molecular Formular: C13H13NOS
• Molecular Mass: 231.31342
• Monoisotopic Mass: 231.07178504
• SMILES: s1c(c(c(c1C)C)C(=O)c1ccccc1)N
• Canonical SMILES: Nc1sc(c(c1C(=O)c1ccccc1)C)C
• InChI: InChI=1S/C13H13NOS/c1-8-9(2)16-13(14)11(8)12(15)10-6-4-3-5-7-10/h3-7H,14H2,1-2H3
• InChIKey: JTKCGRTZGKUQJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzoyl-4,5-dimethylthiophen-2-amine
• IUPAC Traditional name: 3-benzoyl-4,5-dimethylthiophen-2-amine
• Synonyms: 2-AMINO-3-BENZOYL-4,5-DIMETHYLTHIOPHENE

Database IDs

• CAS Number: 42024-93-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.359393
• LogD (pH = 7.4): 4.359393
• Log P: 4.359393
• Molar Refractivity: 67.6971 cm^3
• Polarizability: 25.288893 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%