5-ethyl-3-(morpholine-4-carbonyl)thiophen-2-amine

• ChemBase ID: 57696
• Molecular Formular: C11H16N2O2S
• Molecular Mass: 240.32194
• Monoisotopic Mass: 240.09324876
• SMILES: c1(c(sc(c1)CC)N)C(=O)N1CCOCC1
• Canonical SMILES: CCc1cc(c(s1)N)C(=O)N1CCOCC1
• InChI: InChI=1S/C11H16N2O2S/c1-2-8-7-9(10(12)16-8)11(14)13-3-5-15-6-4-13/h7H,2-6,12H2,1H3
• InChIKey: ZIHSDPZUYNXHTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-3-(morpholine-4-carbonyl)thiophen-2-amine
• IUPAC Traditional name: 5-ethyl-3-(morpholine-4-carbonyl)thiophen-2-amine
• Synonyms: [5-Ethyl-3-(morpholin-4-ylcarbonyl)-2-thienyl]-amine

Database IDs

• MDL Number: MFCD11653238
• PubChem SID: 162062459
• PubChem CID: 43367368

CALCULATED PROPERTIES

• Acid pKa: 19.880747
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9106791
• LogD (pH = 7.4): 1.9106792
• Log P: 1.9106792
• Molar Refractivity: 64.5507 cm^3
• Polarizability: 23.948078 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false