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

• ChemBase ID: 26584
• Molecular Formular: C15H13F3N2OS
• Molecular Mass: 326.3367296
• Monoisotopic Mass: 326.07006871
• SMILES: c1(c(sc2c1CCC2)N)C(=O)Nc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(c1c(N)sc2c1CCC2)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H13F3N2OS/c16-15(17,18)8-3-1-4-9(7-8)20-14(21)12-10-5-2-6-11(10)22-13(12)19/h1,3-4,7H,2,5-6,19H2,(H,20,21)
• InChIKey: KECBGHDNBUFRSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03422622
• PubChem SID: 160989891
• PubChem CID: 17371643

CALCULATED PROPERTIES

• Acid pKa: 11.097497
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.8506136
• LogD (pH = 7.4): 4.850533
• Log P: 4.850616
• Molar Refractivity: 81.3506 cm^3
• Polarizability: 28.548454 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