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

• ChemBase ID: 782133
• Molecular Formular: C14H21NO4S2
• Molecular Mass: 331.45084
• Monoisotopic Mass: 331.09120016
• SMILES: S1(=O)(=O)CCC(C(=O)N(Cc2sccc2)CCOC)CC1
• Canonical SMILES: COCCN(C(=O)C1CCS(=O)(=O)CC1)Cc1cccs1
• InChI: InChI=1S/C14H21NO4S2/c1-19-7-6-15(11-13-3-2-8-20-13)14(16)12-4-9-21(17,18)10-5-12/h2-3,8,12H,4-7,9-11H2,1H3
• InChIKey: BZOFBLFGBLPCLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.30730554
• LogD (pH = 7.4): 0.30730584
• Log P: 0.30730584
• Molar Refractivity: 82.9105 cm^3
• Polarizability: 32.826454 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.77
• LOG S: -0.96
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 6