5-(1,2-dithiolan-3-yl)-N-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)pentanamide

• ChemBase ID: 227410
• Molecular Formular: C16H19NO3S2
• Molecular Mass: 337.45696
• Monoisotopic Mass: 337.08063547
• SMILES: C1(=O)c2c(CO1)cc(NC(=O)CCCCC1SSCC1)cc2
• Canonical SMILES: O=C(Nc1ccc2c(c1)COC2=O)CCCCC1SSCC1
• InChI: InChI=1S/C16H19NO3S2/c18-15(4-2-1-3-13-7-8-21-22-13)17-12-5-6-14-11(9-12)10-20-16(14)19/h5-6,9,13H,1-4,7-8,10H2,(H,17,18)
• InChIKey: GAECVSHNSBGPMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1,2-dithiolan-3-yl)-N-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)pentanamide
• IUPAC Traditional name: 5-(1,2-dithiolan-3-yl)-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide

Database IDs

• PubChem SID: 164283320
• PubChem CID: 71754539

CALCULATED PROPERTIES

• Acid pKa: 13.357438
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1027856
• LogD (pH = 7.4): 3.102785
• Log P: 3.1027856
• Molar Refractivity: 93.2286 cm^3
• Polarizability: 35.390797 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds