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

• ChemBase ID: 26696
• Molecular Formular: C13H14N2O2S
• Molecular Mass: 262.32746
• Monoisotopic Mass: 262.0775987
• SMILES: c1(c(sc2c1CCC2)N)C(=O)NCc1occc1
• Canonical SMILES: O=C(c1c(N)sc2c1CCC2)NCc1ccco1
• InChI: InChI=1S/C13H14N2O2S/c14-12-11(9-4-1-5-10(9)18-12)13(16)15-7-8-3-2-6-17-8/h2-3,6H,1,4-5,7,14H2,(H,15,16)
• InChIKey: ALWDDPDOEZWIJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03422695
• PubChem SID: 160990003
• PubChem CID: 4511550

CALCULATED PROPERTIES

• Acid pKa: 15.606773
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.739916
• LogD (pH = 7.4): 2.739919
• Log P: 2.739919
• Molar Refractivity: 70.822 cm^3
• Polarizability: 25.942747 Å^3
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false