N-(2-methylpropyl)-1,1-dioxo-N-(thiophen-3-ylmethyl)-1λ6-thiane-4-carboxamide

• ChemBase ID: 691374
• Molecular Formular: C15H23NO3S2
• Molecular Mass: 329.47802
• Monoisotopic Mass: 329.1119356
• SMILES: S1(=O)(=O)CCC(C(=O)N(Cc2cscc2)CC(C)C)CC1
• Canonical SMILES: CC(CN(C(=O)C1CCS(=O)(=O)CC1)Cc1cscc1)C
• InChI: InChI=1S/C15H23NO3S2/c1-12(2)9-16(10-13-3-6-20-11-13)15(17)14-4-7-21(18,19)8-5-14/h3,6,11-12,14H,4-5,7-10H2,1-2H3
• InChIKey: JLUQRWZUNJJZPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methylpropyl)-1,1-dioxo-N-(thiophen-3-ylmethyl)-1λ^6-thiane-4-carboxamide
• IUPAC Traditional name: N-(2-methylpropyl)-1,1-dioxo-N-(thiophen-3-ylmethyl)-1λ^6-thiane-4-carboxamide
• Synonyms: N-isobutyl-N-(3-thienylmethyl)tetrahydro-2H-thiopyran-4-carboxamide 1,1-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4661441
• LogD (pH = 7.4): 1.466145
• Log P: 1.4661452
• Molar Refractivity: 85.8271 cm^3
• Polarizability: 33.924706 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.32
• LOG S: -1.88
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 5