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

• ChemBase ID: 26608
• Molecular Formular: C15H16N2OS
• Molecular Mass: 272.36534
• Monoisotopic Mass: 272.09833414
• SMILES: c1(c(sc2c1CCC2)N)C(=O)NCc1ccccc1
• Canonical SMILES: O=C(c1c(N)sc2c1CCC2)NCc1ccccc1
• InChI: InChI=1S/C15H16N2OS/c16-14-13(11-7-4-8-12(11)19-14)15(18)17-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9,16H2,(H,17,18)
• InChIKey: XSBLBHSBKQYFIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03422659
• PubChem SID: 160989915
• PubChem CID: 4511560

CALCULATED PROPERTIES

• Acid pKa: 15.811236
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.6796706
• LogD (pH = 7.4): 3.6796722
• Log P: 3.6796722
• Molar Refractivity: 78.4311 cm^3
• Polarizability: 29.022709 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