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

• ChemBase ID: 13301
• Molecular Formular: C8H10N2OS
• Molecular Mass: 182.2428
• Monoisotopic Mass: 182.05138395
• SMILES: c1(c(sc2c1CCC2)N)C(=O)N
• Canonical SMILES: NC(=O)c1c(N)sc2c1CCC2
• InChI: InChI=1S/C8H10N2OS/c9-7(11)6-4-2-1-3-5(4)12-8(6)10/h1-3,10H2,(H2,9,11)
• InChIKey: CIYGFKXNRTYHLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4H,5H,6H-cyclopenta[b]thiophene-3-carboxamide
• IUPAC Traditional name: 2-amino-4H,5H,6H-cyclopenta[b]thiophene-3-carboxamide
• Synonyms: 2-amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide; 2-Amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid amide

Database IDs

• CAS Number: 77651-38-8
• MDL Number: MFCD00122463
• PubChem SID: 160976608
• PubChem CID: 596881

CALCULATED PROPERTIES

• Acid pKa: 15.379569
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7315228
• LogD (pH = 7.4): 1.731523
• Log P: 1.731523
• Molar Refractivity: 48.9218 cm^3
• Polarizability: 17.647907 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 160°C
• Hydrophobicity(logP): 1.211

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%