2-amino-N-(1-phenylethyl)thiophene-3-carboxamide

• ChemBase ID: 26757
• Molecular Formular: C13H14N2OS
• Molecular Mass: 246.32806
• Monoisotopic Mass: 246.08268408
• SMILES: c1(C(=O)NC(c2ccccc2)C)c(scc1)N
• Canonical SMILES: CC(c1ccccc1)NC(=O)c1ccsc1N
• InChI: InChI=1S/C13H14N2OS/c1-9(10-5-3-2-4-6-10)15-13(16)11-7-8-17-12(11)14/h2-9H,14H2,1H3,(H,15,16)
• InChIKey: QCIQXJAIOMLEHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(1-phenylethyl)thiophene-3-carboxamide
• IUPAC Traditional name: 2-amino-N-(1-phenylethyl)thiophene-3-carboxamide
• Synonyms: 2-Amino-N-(1-phenylethyl)thiophene-3-carboxamide

Database IDs

• MDL Number: MFCD03946032
• PubChem SID: 160990064
• PubChem CID: 3314536

CALCULATED PROPERTIES

• Acid pKa: 15.620672
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.956121
• LogD (pH = 7.4): 2.9561222
• Log P: 2.9561224
• Molar Refractivity: 70.0306 cm^3
• Polarizability: 26.231493 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false