5-(triphenylmethyl)-2H,4H,5H,6H,7H,7aH-thieno[3,2-c]pyridin-2-one

• ChemBase ID: 178421
• Molecular Formular: C26H23NOS
• Molecular Mass: 397.53192
• Monoisotopic Mass: 397.15003536
• SMILES: C1N(CC2=CC(=O)SC2C1)C(c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C1C=C2C(S1)CCN(C2)C(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C26H23NOS/c28-25-18-20-19-27(17-16-24(20)29-25)26(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-15,18,24H,16-17,19H2
• InChIKey: QWWKINCXTMBNIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(triphenylmethyl)-2H,4H,5H,6H,7H,7aH-thieno[3,2-c]pyridin-2-one
• IUPAC Traditional name: 5-(triphenylmethyl)-4H,6H,7H,7aH-thieno[3,2-c]pyridin-2-one
• Synonyms: 5,6,7,7a-Tetrahydro-5-(triphenylmethyl)thieno[3,2-c]pyridin-2(4H)-one; 5,6,7,7a-Tetrahydro-5-(triphenylmethyl)thieno[3,2-c]pyridinone

Database IDs

• CAS Number: 109904-26-9
• PubChem SID: 164234331
• PubChem CID: 13748462

CALCULATED PROPERTIES

• Acid pKa: 7.2260118
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.618676
• LogD (pH = 7.4): 5.0962276
• Log P: 5.206717
• Molar Refractivity: 123.0418 cm^3
• Polarizability: 47.32359 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Beige Solid
• Melting Point: 210°C (dec)