3-benzoyl-4H,5H,7H-thieno[2,3-c]pyran-2-amine

• ChemBase ID: 45169
• Molecular Formular: C14H13NO2S
• Molecular Mass: 259.32352
• Monoisotopic Mass: 259.06669966
• SMILES: c1(c(sc2c1CCOC2)N)C(=O)c1ccccc1
• Canonical SMILES: Nc1sc2c(c1C(=O)c1ccccc1)CCOC2
• InChI: InChI=1S/C14H13NO2S/c15-14-12(10-6-7-17-8-11(10)18-14)13(16)9-4-2-1-3-5-9/h1-5H,6-8,15H2
• InChIKey: NIXAWZKBPCFXIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzoyl-4H,5H,7H-thieno[2,3-c]pyran-2-amine
• IUPAC Traditional name: 3-benzoyl-4H,5H,7H-thieno[2,3-c]pyran-2-amine
• Synonyms: (2-amino-4,7-dihydro-5H-thieno[2,3-c]pyran-3-yl)(phenyl)methanone; (2-Amino-4,7-dihydro-5H-thieno[2,3-c]pyran-3-yl)-(phenyl)methanone

Database IDs

• CAS Number: 893387-73-0
• MDL Number: MFCD13193071
• PubChem SID: 162049932
• PubChem CID: 45588401

CALCULATED PROPERTIES

• Acid pKa: 18.8913
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2482154
• LogD (pH = 7.4): 3.2482154
• Log P: 3.2482154
• Molar Refractivity: 72.2604 cm^3
• Polarizability: 27.180923 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 173 °C; 172-173°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%