3-(2,5-dimethylthiophen-3-yl)prop-2-enamide

• ChemBase ID: 86136
• Molecular Formular: C9H11NOS
• Molecular Mass: 181.25474
• Monoisotopic Mass: 181.05613498
• SMILES: s1c(c(cc1C)/C=C/C(=O)N)C
• Canonical SMILES: Cc1sc(cc1/C=C/C(=O)N)C
• InChI: InChI=1S/C9H11NOS/c1-6-5-8(7(2)12-6)3-4-9(10)11/h3-5H,1-2H3,(H2,10,11)
• InChIKey: BIZSZNHADXWSBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dimethylthiophen-3-yl)prop-2-enamide
• IUPAC Traditional name: 3-(2,5-dimethylthiophen-3-yl)prop-2-enamide
• Synonyms: 3-(2,5-dimethyl-3-thienyl)acrylamide

Database IDs

• MDL Number: MFCD01567106
• PubChem SID: 162073252
• PubChem CID: 5374068

CALCULATED PROPERTIES

• Acid pKa: 16.59103
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4012983
• LogD (pH = 7.4): 2.401307
• Log P: 2.401307
• Molar Refractivity: 52.1005 cm^3
• Polarizability: 19.067467 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true