3-[4-(dimethylamino)phenyl]-1-(thiophen-2-yl)prop-2-en-1-one

• ChemBase ID: 83855
• Molecular Formular: C15H15NOS
• Molecular Mass: 257.3507
• Monoisotopic Mass: 257.08743511
• SMILES: s1c(ccc1)C(=O)/C=C/c1ccc(cc1)N(C)C
• Canonical SMILES: CN(c1ccc(cc1)/C=C/C(=O)c1cccs1)C
• InChI: InChI=1S/C15H15NOS/c1-16(2)13-8-5-12(6-9-13)7-10-14(17)15-4-3-11-18-15/h3-11H,1-2H3
• InChIKey: KMSYVLGJQGXZJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(dimethylamino)phenyl]-1-(thiophen-2-yl)prop-2-en-1-one
• IUPAC Traditional name: 3-[4-(dimethylamino)phenyl]-1-(thiophen-2-yl)prop-2-en-1-one
• Synonyms: 3-[4-(dimethylamino)phenyl]-1-(2-thienyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00022498
• PubChem SID: 162070972
• PubChem CID: 5709353

CALCULATED PROPERTIES

• Polarizability: 28.819971 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 16.203629
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8435664
• LogD (pH = 7.4): 3.9103293
• Log P: 3.9112506
• Molar Refractivity: 78.1955 cm^3