N-[1-(1,1-dioxo-1λ6-thiomorpholin-4-yl)-4-methyl-1-oxopentan-2-yl]thiophene-2-carboxamide

• ChemBase ID: 478744
• Molecular Formular: C15H22N2O4S2
• Molecular Mass: 358.47618
• Monoisotopic Mass: 358.10209919
• SMILES: S1(=O)(=O)CCN(C(=O)C(NC(=O)c2sccc2)CC(C)C)CC1
• Canonical SMILES: CC(CC(C(=O)N1CCS(=O)(=O)CC1)NC(=O)c1cccs1)C
• InChI: InChI=1S/C15H22N2O4S2/c1-11(2)10-12(16-14(18)13-4-3-7-22-13)15(19)17-5-8-23(20,21)9-6-17/h3-4,7,11-12H,5-6,8-10H2,1-2H3,(H,16,18)
• InChIKey: FGZYHCXVFHHIRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1,1-dioxo-1λ^6-thiomorpholin-4-yl)-4-methyl-1-oxopentan-2-yl]thiophene-2-carboxamide
• IUPAC Traditional name: N-[1-(1,1-dioxo-1λ^6-thiomorpholin-4-yl)-4-methyl-1-oxopentan-2-yl]thiophene-2-carboxamide
• Synonyms: N-{1-[(1,1-dioxido-4-thiomorpholinyl)carbonyl]-3-methylbutyl}-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.203201
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.56206757
• LogD (pH = 7.4): 0.5620675
• Log P: 0.56206757
• Molar Refractivity: 88.3925 cm^3
• Polarizability: 35.016068 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.19
• LOG S: -2.05
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 4