N-[2-(dimethylsulfamoyl)ethyl]-2,5-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 336882
• Molecular Formular: C13H18N4O4S2
• Molecular Mass: 358.43642
• Monoisotopic Mass: 358.07694708
• SMILES: c12c(sc(c1C)C(=O)NCCS(=O)(=O)N(C)C)nc([nH]c2=O)C
• Canonical SMILES: O=C(c1sc2c(c1C)c(=O)[nH]c(n2)C)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C13H18N4O4S2/c1-7-9-11(18)15-8(2)16-13(9)22-10(7)12(19)14-5-6-23(20,21)17(3)4/h5-6H2,1-4H3,(H,14,19)(H,15,16,18)
• InChIKey: VCEOYVKWYWMGEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylsulfamoyl)ethyl]-2,5-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-[2-(dimethylsulfamoyl)ethyl]-2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: N-{2-[(dimethylamino)sulfonyl]ethyl}-2,5-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.544919
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6672497
• LogD (pH = 7.4): -0.6699149
• Log P: -0.6671775
• Molar Refractivity: 88.4711 cm^3
• Polarizability: 33.016914 Å^3
• Polar Surface Area: 107.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.16
• LOG S: -2.99
• Polar Surface Area: 112.23 Å^2
• Rotatable Bonds: 4