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

• ChemBase ID: 26536
• Molecular Formular: C14H14N2OS
• Molecular Mass: 258.33876
• Monoisotopic Mass: 258.08268408
• SMILES: c1(c(sc2c1CCC2)N)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(c1c(N)sc2c1CCC2)Nc1ccccc1
• InChI: InChI=1S/C14H14N2OS/c15-13-12(10-7-4-8-11(10)18-13)14(17)16-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8,15H2,(H,16,17)
• InChIKey: KWOPDYZIGZIOLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01176827
• PubChem SID: 160989843
• PubChem CID: 1210311

CALCULATED PROPERTIES

• Acid pKa: 11.84479
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.972766
• LogD (pH = 7.4): 3.9727528
• Log P: 3.9727676
• Molar Refractivity: 75.3769 cm^3
• Polarizability: 27.369902 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