3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-phenyl-2,3-dihydropyridazin-4-yl]-7-methoxy-2H-1$l^{6},2,4-benzothiadiazine-1,1-dione

• ChemBase ID: 4628
• Molecular Formular: C23H24N4O5S
• Molecular Mass: 468.52546
• Monoisotopic Mass: 468.14674089
• SMILES: O=S1(=O)c2cc(OC)ccc2N=C(N1)c1c(O)c(nn(c1=O)CCC(C)C)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)S(=O)(=O)NC(=N2)c1c(O)c(nn(c1=O)CCC(C)C)c1ccccc1
• InChI: InChI=1S/C23H24N4O5S/c1-14(2)11-12-27-23(29)19(21(28)20(25-27)15-7-5-4-6-8-15)22-24-17-10-9-16(32-3)13-18(17)33(30,31)26-22/h4-10,13-14,28H,11-12H2,1-3H3,(H,24,26)
• InChIKey: HTTWNUWLEOXVKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-phenyl-2,3-dihydropyridazin-4-yl]-7-methoxy-2H-1$l^{6},2,4-benzothiadiazine-1,1-dione
• IUPAC Traditional name: 3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-phenylpyridazin-4-yl]-7-methoxy-2H-1$l^{6},2,4-benzothiadiazine-1,1-dione
• Synonyms: 5-hydroxy-4-(7-methoxy-1,1-dioxido-2H-1,2,4-benzothiadiazin-3-yl)-2-(3-methylbutyl)-6-phenylpyridazin-3(2H)-one

Database IDs

• PubChem SID: 99443445; 160968060
• PubChem CID: 44143696

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.921493
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.9884076
• LogD (pH = 7.4): 1.2853793
• Log P: 3.129401
• Molar Refractivity: 126.3529 cm^3
• Polarizability: 47.723194 Å^3
• Polar Surface Area: 120.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.74
• LOG S: -4.3
• Solubility (Water): 2.37e-02 g/l

DETAILS

DrugBank - DB06974

Drug information: experimental