N-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

• ChemBase ID: 467574
• Molecular Formular: C14H19NO3S2
• Molecular Mass: 313.43556
• Monoisotopic Mass: 313.08063547
• SMILES: S1(=O)(=O)CC(CNC(=O)c2scc3c2CCCC3)CC1
• Canonical SMILES: O=C(c1scc2c1CCCC2)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C14H19NO3S2/c16-14(15-7-10-5-6-20(17,18)9-10)13-12-4-2-1-3-11(12)8-19-13/h8,10H,1-7,9H2,(H,15,16)
• InChIKey: VFPVOCASZOTHCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
• IUPAC Traditional name: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
• Synonyms: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.894812
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3103299
• LogD (pH = 7.4): 1.3103299
• Log P: 1.3103299
• Molar Refractivity: 80.3534 cm^3
• Polarizability: 31.02872 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: 1.42
• LOG S: -2.7
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 3