N-(1-benzothiophen-5-ylmethyl)-1,1-dioxo-1λ6-thiane-4-carboxamide

• ChemBase ID: 778229
• Molecular Formular: C15H17NO3S2
• Molecular Mass: 323.43038
• Monoisotopic Mass: 323.06498541
• SMILES: S1(=O)(=O)CCC(C(=O)NCc2cc3c(scc3)cc2)CC1
• Canonical SMILES: O=C(C1CCS(=O)(=O)CC1)NCc1ccc2c(c1)ccs2
• InChI: InChI=1S/C15H17NO3S2/c17-15(12-4-7-21(18,19)8-5-12)16-10-11-1-2-14-13(9-11)3-6-20-14/h1-3,6,9,12H,4-5,7-8,10H2,(H,16,17)
• InChIKey: GKJWISHDCMRIEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzothiophen-5-ylmethyl)-1,1-dioxo-1λ^6-thiane-4-carboxamide
• IUPAC Traditional name: N-(1-benzothiophen-5-ylmethyl)-1,1-dioxo-1λ^6-thiane-4-carboxamide
• Synonyms: N-(1-benzothien-5-ylmethyl)tetrahydro-2H-thiopyran-4-carboxamide 1,1-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.190494
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0937486
• LogD (pH = 7.4): 1.0937487
• Log P: 1.0937487
• Molar Refractivity: 83.4205 cm^3
• Polarizability: 34.035557 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.13
• LOG S: -3.38
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 3