N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[2-(methylsulfanyl)acetyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase ID: 417849
• Molecular Formular: C15H18N4O3S3
• Molecular Mass: 398.52342
• Monoisotopic Mass: 398.05410346
• SMILES: S(=O)(=O)(Nc1sc(nn1)C)c1cc2CN(C(=O)CSC)CCc2cc1
• Canonical SMILES: CSCC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)Nc1nnc(s1)C
• InChI: InChI=1S/C15H18N4O3S3/c1-10-16-17-15(24-10)18-25(21,22)13-4-3-11-5-6-19(8-12(11)7-13)14(20)9-23-2/h3-4,7H,5-6,8-9H2,1-2H3,(H,17,18)
• InChIKey: DYFNTKPFJGRSLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[2-(methylsulfanyl)acetyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC Traditional name: N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[2-(methylsulfanyl)acetyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• Synonyms: N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[(methylthio)acetyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.5729685
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.83394444
• LogD (pH = 7.4): 0.22463186
• Log P: 0.8650262
• Molar Refractivity: 100.7391 cm^3
• Polarizability: 38.5663 Å^3
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.44
• LOG S: -3.33
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 4