4-methyl-3-(morpholine-4-carbonyl)-5-phenylthiophen-2-amine

• ChemBase ID: 234983
• Molecular Formular: C16H18N2O2S
• Molecular Mass: 302.39132
• Monoisotopic Mass: 302.10889883
• SMILES: c1(c(sc(c1C)c1ccccc1)N)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1c(N)sc(c1C)c1ccccc1)N1CCOCC1
• InChI: InChI=1S/C16H18N2O2S/c1-11-13(16(19)18-7-9-20-10-8-18)15(17)21-14(11)12-5-3-2-4-6-12/h2-6H,7-10,17H2,1H3
• InChIKey: CEZSXQKFAJPXBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-(morpholine-4-carbonyl)-5-phenylthiophen-2-amine
• IUPAC Traditional name: 4-methyl-3-(morpholine-4-carbonyl)-5-phenylthiophen-2-amine
• Synonyms: 4-methyl-3-(morpholin-4-ylcarbonyl)-5-phenylthien-2-ylamine

Database IDs

• MDL Number: MFCD06337036
• PubChem SID: 164290893
• PubChem CID: 2120324

CALCULATED PROPERTIES

• Acid pKa: 19.208504
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9776025
• LogD (pH = 7.4): 2.9776025
• Log P: 2.9776025
• Molar Refractivity: 84.9319 cm^3
• Polarizability: 32.9869 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189°C
• Hydrophobicity(logP): 2.145

Product Information

• Purity: 95%