3-({2-methylthieno[2,3-d]pyrimidin-4-yl}amino)-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase ID: 669120
• Molecular Formular: C11H11N3O2S2
• Molecular Mass: 281.35394
• Monoisotopic Mass: 281.02926861
• SMILES: S1(=O)(=O)CC(Nc2c3c(nc(n2)C)scc3)C=C1
• Canonical SMILES: Cc1nc(NC2C=CS(=O)(=O)C2)c2c(n1)scc2
• InChI: InChI=1S/C11H11N3O2S2/c1-7-12-10(9-2-4-17-11(9)13-7)14-8-3-5-18(15,16)6-8/h2-5,8H,6H2,1H3,(H,12,13,14)
• InChIKey: DRDGRBNKUMMBBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({2-methylthieno[2,3-d]pyrimidin-4-yl}amino)-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC Traditional name: 3-({2-methylthieno[2,3-d]pyrimidin-4-yl}amino)-2,3-dihydro-1λ^6-thiophene-1,1-dione
• Synonyms: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-2-methylthieno[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.62673
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.92468154
• LogD (pH = 7.4): 1.1161125
• Log P: 1.1192044
• Molar Refractivity: 71.6078 cm^3
• Polarizability: 27.57906 Å^3
• Polar Surface Area: 71.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.63
• LOG S: -2.64
• Polar Surface Area: 71.95 Å^2
• Rotatable Bonds: 2