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

• ChemBase ID: 26566
• Molecular Formular: C15H16N2O2S
• Molecular Mass: 288.36474
• Monoisotopic Mass: 288.09324876
• SMILES: c1(c(sc2c1CCC2)N)C(=O)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC(=O)c1c(N)sc2c1CCC2
• InChI: InChI=1S/C15H16N2O2S/c1-19-10-7-5-9(6-8-10)17-15(18)13-11-3-2-4-12(11)20-14(13)16/h5-8H,2-4,16H2,1H3,(H,17,18)
• InChIKey: BDNAYJJPTCRZFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01176826
• PubChem SID: 160989873
• PubChem CID: 696419

CALCULATED PROPERTIES

• Acid pKa: 11.645054
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8150933
• LogD (pH = 7.4): 3.8150728
• Log P: 3.8150964
• Molar Refractivity: 81.8401 cm^3
• Polarizability: 29.900337 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false