2-amino-N-(4-methylphenyl)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxamide

• ChemBase ID: 26548
• Molecular Formular: C15H16N2OS
• Molecular Mass: 272.36534
• Monoisotopic Mass: 272.09833414
• SMILES: c1(c(sc2c1CCC2)N)C(=O)Nc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)NC(=O)c1c(N)sc2c1CCC2
• InChI: InChI=1S/C15H16N2OS/c1-9-5-7-10(8-6-9)17-15(18)13-11-3-2-4-12(11)19-14(13)16/h5-8H,2-4,16H2,1H3,(H,17,18)
• InChIKey: WOVAILRJFDVBMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(4-methylphenyl)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxamide
• IUPAC Traditional name: 2-amino-N-(4-methylphenyl)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxamide
• Synonyms: 2-Amino-N-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

Database IDs

• MDL Number: MFCD01176828
• PubChem SID: 160989855
• PubChem CID: 722803

CALCULATED PROPERTIES

• Acid pKa: 12.019275
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.4861875
• LogD (pH = 7.4): 4.486179
• Log P: 4.486189
• Molar Refractivity: 80.4181 cm^3
• Polarizability: 29.132332 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false