N-{4-methyl-3,3,6,9-tetraoxo-1H,2H,5H,5aH,6H,9H,9aH,9bH-3λ6-naphtho[2,1-b][1λ6]thiophen-8-yl}acetamide

• ChemBase ID: 182812
• Molecular Formular: C15H17NO5S
• Molecular Mass: 323.36418
• Monoisotopic Mass: 323.08274365
• SMILES: S1(=O)(=O)C2=C(CC3C(C2CC1)C(=O)C(=CC3=O)NC(=O)C)C
• Canonical SMILES: CC(=O)NC1=CC(=O)C2C(C1=O)C1CCS(=O)(=O)C1=C(C2)C
• InChI: InChI=1S/C15H17NO5S/c1-7-5-10-12(18)6-11(16-8(2)17)14(19)13(10)9-3-4-22(20,21)15(7)9/h6,9-10,13H,3-5H2,1-2H3,(H,16,17)
• InChIKey: RLZYDTPAYBFXDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-methyl-3,3,6,9-tetraoxo-1H,2H,5H,5aH,6H,9H,9aH,9bH-3λ^6-naphtho[2,1-b][1λ^6]thiophen-8-yl}acetamide
• IUPAC Traditional name: N-{4-methyl-3,3,6,9-tetraoxo-1H,2H,5H,5aH,9aH,9bH-3λ^6-naphtho[2,1-b][1λ^6]thiophen-8-yl}acetamide

Database IDs

• PubChem SID: 164238722
• PubChem CID: 3076286

CALCULATED PROPERTIES

• Acid pKa: 12.88444
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9168746
• LogD (pH = 7.4): -0.91687584
• Log P: -0.9168745
• Molar Refractivity: 81.7009 cm^3
• Polarizability: 31.323017 Å^3
• Polar Surface Area: 97.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Rare Derivatives of Natural Compounds