2-amino-N,N-diethyl-4-methyl-5-phenylthiophene-3-carboxamide

• ChemBase ID: 235367
• Molecular Formular: C16H20N2OS
• Molecular Mass: 288.4078
• Monoisotopic Mass: 288.12963427
• SMILES: c1(c(sc(c1C)c1ccccc1)N)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1c(N)sc(c1C)c1ccccc1)CC
• InChI: InChI=1S/C16H20N2OS/c1-4-18(5-2)16(19)13-11(3)14(20-15(13)17)12-9-7-6-8-10-12/h6-10H,4-5,17H2,1-3H3
• InChIKey: DLMPGWXGEVKTSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N,N-diethyl-4-methyl-5-phenylthiophene-3-carboxamide
• IUPAC Traditional name: 2-amino-N,N-diethyl-4-methyl-5-phenylthiophene-3-carboxamide
• Synonyms: 2-amino-N,N-diethyl-4-methyl-5-phenylthiophene-3-carboxamide

Database IDs

• MDL Number: MFCD06357851
• PubChem SID: 164291277
• PubChem CID: 2512547

CALCULATED PROPERTIES

• Acid pKa: 19.218517
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9097188
• LogD (pH = 7.4): 3.909719
• Log P: 3.909719
• Molar Refractivity: 85.3546 cm^3
• Polarizability: 33.03428 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.038

Product Information

• Purity: 95%