3-amino-5-phenylthiophene-2-carboxamide

• ChemBase ID: 78401
• Molecular Formular: C11H10N2OS
• Molecular Mass: 218.2749
• Monoisotopic Mass: 218.05138395
• SMILES: s1c(c(cc1c1ccccc1)N)C(=O)N
• Canonical SMILES: NC(=O)c1sc(cc1N)c1ccccc1
• InChI: InChI=1S/C11H10N2OS/c12-8-6-9(15-10(8)11(13)14)7-4-2-1-3-5-7/h1-6H,12H2,(H2,13,14)
• InChIKey: DYRYDYQWWQHRQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 122375-70-6
• MDL Number: MFCD00068129
• PubChem SID: 162043170
• PubChem CID: 2756534

CALCULATED PROPERTIES

• Acid pKa: 15.333803
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.201773
• LogD (pH = 7.4): 2.201773
• Log P: 2.201773
• Molar Refractivity: 61.647 cm^3
• Polarizability: 23.895948 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant