N-[2-(2-chlorophenyl)ethyl]-4-{[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 864016
• Molecular Formular: C21H23ClN4O3S2
• Molecular Mass: 479.01532
• Monoisotopic Mass: 478.0900103
• SMILES: c1(c(c2c(s1)ncnc2NCC1CS(=O)(=O)CC1)C)C(=O)NCCc1c(Cl)cccc1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCC1CCS(=O)(=O)C1)ncn2)NCCc1ccccc1Cl
• InChI: InChI=1S/C21H23ClN4O3S2/c1-13-17-19(24-10-14-7-9-31(28,29)11-14)25-12-26-21(17)30-18(13)20(27)23-8-6-15-4-2-3-5-16(15)22/h2-5,12,14H,6-11H2,1H3,(H,23,27)(H,24,25,26)
• InChIKey: AVAFJDDZCDUBLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-chlorophenyl)ethyl]-4-{[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-[2-(2-chlorophenyl)ethyl]-4-{[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: N-[2-(2-chlorophenyl)ethyl]-4-{[(1,1-dioxidotetrahydro-3-thienyl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.626013
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.593884
• LogD (pH = 7.4): 2.5954266
• Log P: 2.5954463
• Molar Refractivity: 125.4433 cm^3
• Polarizability: 47.673454 Å^3
• Polar Surface Area: 101.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.39
• LOG S: -6.3
• Polar Surface Area: 101.05 Å^2
• Rotatable Bonds: 7