3-(morpholine-4-carbonyl)-5-(propan-2-yl)thiophen-2-amine

• ChemBase ID: 26750
• Molecular Formular: C12H18N2O2S
• Molecular Mass: 254.34852
• Monoisotopic Mass: 254.10889883
• SMILES: c1(c(sc(c1)C(C)C)N)C(=O)N1CCOCC1
• Canonical SMILES: CC(c1cc(c(s1)N)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C12H18N2O2S/c1-8(2)10-7-9(11(13)17-10)12(15)14-3-5-16-6-4-14/h7-8H,3-6,13H2,1-2H3
• InChIKey: SXLOMCCIVKHJQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(morpholine-4-carbonyl)-5-(propan-2-yl)thiophen-2-amine
• IUPAC Traditional name: 5-isopropyl-3-(morpholine-4-carbonyl)thiophen-2-amine
• Synonyms: 5-isopropyl-3-(morpholin-4-ylcarbonyl)thiophen-2-amine; (2-Amino-5-isopropylthiophen-3-yl)(morpholino)-methanone

Database IDs

• CAS Number: 588714-50-5
• MDL Number: MFCD03945259
• PubChem SID: 160990057
• PubChem CID: 3252946

CALCULATED PROPERTIES

• Acid pKa: 19.792913
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1976984
• LogD (pH = 7.4): 2.1976984
• Log P: 2.1976984
• Molar Refractivity: 69.0223 cm^3
• Polarizability: 25.777714 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