3-amino-5-[4-(morpholin-4-ylmethyl)phenyl]thiophene-2-carboxamide

• ChemBase ID: 160327
• Molecular Formular: C16H19N3O2S
• Molecular Mass: 317.40596
• Monoisotopic Mass: 317.11979786
• SMILES: c1(cc(sc1C(=O)N)c1ccc(cc1)CN1CCOCC1)N
• Canonical SMILES: NC(=O)c1sc(cc1N)c1ccc(cc1)CN1CCOCC1
• InChI: InChI=1S/C16H19N3O2S/c17-13-9-14(22-15(13)16(18)20)12-3-1-11(2-4-12)10-19-5-7-21-8-6-19/h1-4,9H,5-8,10,17H2,(H2,18,20)
• InChIKey: UNTPTSFVGRSTDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-[4-(morpholin-4-ylmethyl)phenyl]thiophene-2-carboxamide
• IUPAC Traditional name: 3-amino-5-[4-(morpholin-4-ylmethyl)phenyl]thiophene-2-carboxamide
• Synonyms: 3-Amino-5-[4-(4-morpholinylmethyl)phenyl]-2-thiophenecarboxamide; N-Des(aminocarbonyl) AZ-TAK1 Inhibitor; 3-Amino-5-[4-(morpholin-4-ylmethyl)phenyl]thiophene-2-carboxamide

Database IDs

• CAS Number: 494772-87-1
• PubChem SID: 162254462
• PubChem CID: 21914258

CALCULATED PROPERTIES

• Acid pKa: 15.332857
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.24142078
• LogD (pH = 7.4): 1.7196368
• Log P: 1.9246693
• Molar Refractivity: 89.2642 cm^3
• Polarizability: 34.58935 Å^3
• Polar Surface Area: 81.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetonitrile; Dimethyl Sulfoxide
• Apperance: Pale Yellow Solid

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - A618295

Intermediate in the preparation of ureido-carboxamido thiophenes as inhibitors of IKK2 kinase.