2-amino-N-cyclopropyl-4-(4-methylphenyl)thiophene-3-carboxamide

• ChemBase ID: 26735
• Molecular Formular: C15H16N2OS
• Molecular Mass: 272.36534
• Monoisotopic Mass: 272.09833414
• SMILES: c1(C(=O)NC2CC2)c(csc1N)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1csc(c1C(=O)NC1CC1)N
• InChI: InChI=1S/C15H16N2OS/c1-9-2-4-10(5-3-9)12-8-19-14(16)13(12)15(18)17-11-6-7-11/h2-5,8,11H,6-7,16H2,1H3,(H,17,18)
• InChIKey: TWGIRVLBAQBXDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-cyclopropyl-4-(4-methylphenyl)thiophene-3-carboxamide
• IUPAC Traditional name: 2-amino-N-cyclopropyl-4-(4-methylphenyl)thiophene-3-carboxamide
• Synonyms: 2-Amino-N-cyclopropyl-4-(4-methylphenyl)thiophene-3-carboxamide

Database IDs

• MDL Number: MFCD03946005
• PubChem SID: 160990042
• PubChem CID: 3312699

CALCULATED PROPERTIES

• Acid pKa: 16.088856
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.4412854
• LogD (pH = 7.4): 3.4412854
• Log P: 3.4412854
• Molar Refractivity: 78.3878 cm^3
• Polarizability: 30.46142 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