2-amino-4H,5H,7H-thieno[2,3-c]pyran-3-carboxamide

• ChemBase ID: 45091
• Molecular Formular: C8H10N2O2S
• Molecular Mass: 198.2422
• Monoisotopic Mass: 198.04629857
• SMILES: c1(c(sc2c1CCOC2)N)C(=O)N
• Canonical SMILES: NC(=O)c1c(N)sc2c1CCOC2
• InChI: InChI=1S/C8H10N2O2S/c9-7(11)6-4-1-2-12-3-5(4)13-8(6)10/h1-3,10H2,(H2,9,11)
• InChIKey: NXXFLPNSJIRRSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4H,5H,7H-thieno[2,3-c]pyran-3-carboxamide
• IUPAC Traditional name: 2-amino-4H,5H,7H-thieno[2,3-c]pyran-3-carboxamide
• Synonyms: 2-Amino-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxamide

Database IDs

• MDL Number: MFCD12087875
• PubChem SID: 162049854
• PubChem CID: 43608773

CALCULATED PROPERTIES

• Acid pKa: 14.9844885
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.63950264
• LogD (pH = 7.4): 0.63950276
• Log P: 0.63950276
• Molar Refractivity: 50.7633 cm^3
• Polarizability: 18.46986 Å^3
• Polar Surface Area: 78.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 - 223 °C; 222-223°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%