N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

• ChemBase ID: 825086
• Molecular Formular: C13H15NO3S2
• Molecular Mass: 297.3931
• Monoisotopic Mass: 297.04933535
• SMILES: c1(C(=O)NC2CS(=O)(=O)C=C2)c2c(sc1)CCCC2
• Canonical SMILES: O=C(c1csc2c1CCCC2)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C13H15NO3S2/c15-13(14-9-5-6-19(16,17)8-9)11-7-18-12-4-2-1-3-10(11)12/h5-7,9H,1-4,8H2,(H,14,15)
• InChIKey: AITLHUYWIAMGCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC Traditional name: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• Synonyms: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

CALCULATED PROPERTIES

JChem

• Polarizability: 28.95002 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 15.119273
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5089461
• LogD (pH = 7.4): 1.5089462
• Log P: 1.5089462
• Molar Refractivity: 75.0203 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 1
• Log P: 1.12
• LOG S: -3.11