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

• ChemBase ID: 243651
• Molecular Formular: C14H13NOS2
• Molecular Mass: 275.38912
• Monoisotopic Mass: 275.04385604
• SMILES: c1(c(sc2c1CCSC2)N)C(=O)c1ccccc1
• Canonical SMILES: Nc1sc2c(c1C(=O)c1ccccc1)CCSC2
• InChI: InChI=1S/C14H13NOS2/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: JBNQQIHJUGKSKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzoyl-4H,5H,7H-thieno[2,3-c]thiopyran-2-amine
• IUPAC Traditional name: 3-benzoyl-4H,5H,7H-thieno[2,3-c]thiopyran-2-amine
• Synonyms: 3-benzoyl-4H,5H,7H-thieno[2,3-c]thiopyran-2-amine

Database IDs

• MDL Number: MFCD20796062
• PubChem SID: 164299561
• PubChem CID: 9943473

CALCULATED PROPERTIES

• Acid pKa: 19.012463
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1396894
• LogD (pH = 7.4): 4.1396894
• Log P: 4.1396894
• Molar Refractivity: 78.392 cm^3
• Polarizability: 29.54502 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.439

Product Information

• Purity: 95%