5-ethoxy-4-{1-methyl-7-oxo-3-propyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-5-yl}thiophene-2-sulfonamide

• ChemBase ID: 6332
• Molecular Formular: C15H19N5O4S2
• Molecular Mass: 397.47246
• Monoisotopic Mass: 397.08784611
• SMILES: CCCc1c2nc([nH]c(=O)c2n(n1)C)c1cc(S(=O)(=O)N)sc1OCC
• Canonical SMILES: CCCc1nn(c2c1nc([nH]c2=O)c1cc(sc1OCC)S(=O)(=O)N)C
• InChI: InChI=1S/C15H19N5O4S2/c1-4-6-9-11-12(20(3)19-9)14(21)18-13(17-11)8-7-10(26(16,22)23)25-15(8)24-5-2/h7H,4-6H2,1-3H3,(H2,16,22,23)(H,17,18,21)
• InChIKey: FENWRHVHBZQJGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethoxy-4-{1-methyl-7-oxo-3-propyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-5-yl}thiophene-2-sulfonamide
• IUPAC Traditional name: 5-ethoxy-4-{1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-5-yl}thiophene-2-sulfonamide
• Synonyms: 5-ethoxy-4-(1-methyl-7-oxo-3-propyl-6,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl)thiophene-2-sulfonamide

Database IDs

• PubChem SID: 162103380
• PubChem CID: 24771758

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.512967
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.1691788
• LogD (pH = 7.4): 1.1406038
• Log P: 1.1695522
• Molar Refractivity: 109.456 cm^3
• Polarizability: 37.12681 Å^3
• Polar Surface Area: 128.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.2
• LOG S: -3.08
• Solubility (Water): 3.31e-01 g/l

DETAILS

DrugBank - DB08729

Drug information: experimental