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

• ChemBase ID: 26614
• Molecular Formular: C16H18N2OS
• Molecular Mass: 286.39192
• Monoisotopic Mass: 286.11398421
• SMILES: c1(c(sc2c1CCC2)N)C(=O)NCc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CNC(=O)c1c(N)sc2c1CCC2
• InChI: InChI=1S/C16H18N2OS/c1-10-5-7-11(8-6-10)9-18-16(19)14-12-3-2-4-13(12)20-15(14)17/h5-8H,2-4,9,17H2,1H3,(H,18,19)
• InChIKey: YIDYBLOXRURHCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03422664
• PubChem SID: 160989921
• PubChem CID: 17379183

CALCULATED PROPERTIES

• Acid pKa: 15.827298
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.193092
• LogD (pH = 7.4): 4.193094
• Log P: 4.193094
• Molar Refractivity: 83.4723 cm^3
• Polarizability: 30.7855 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