2-amino-5-benzylthiophene-3-carboxamide

• ChemBase ID: 26654
• Molecular Formular: C12H12N2OS
• Molecular Mass: 232.30148
• Monoisotopic Mass: 232.06703401
• SMILES: c1(c(sc(c1)Cc1ccccc1)N)C(=O)N
• Canonical SMILES: NC(=O)c1cc(sc1N)Cc1ccccc1
• InChI: InChI=1S/C12H12N2OS/c13-11(15)10-7-9(16-12(10)14)6-8-4-2-1-3-5-8/h1-5,7H,6,14H2,(H2,13,15)
• InChIKey: MLMZWPGWTMIMON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-benzylthiophene-3-carboxamide
• IUPAC Traditional name: 2-amino-5-benzylthiophene-3-carboxamide
• Synonyms: 2-Amino-5-benzylthiophene-3-carboxamide

Database IDs

• CAS Number: 383382-37-4
• MDL Number: MFCD03233588
• PubChem SID: 160989961
• PubChem CID: 3853457

CALCULATED PROPERTIES

• Acid pKa: 15.105342
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8156314
• LogD (pH = 7.4): 2.8156316
• Log P: 2.8156316
• Molar Refractivity: 65.7778 cm^3
• Polarizability: 24.317135 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false