5-acetyl-N-({7-chloro-5-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)thiophene-3-carboxamide

• ChemBase ID: 427726
• Molecular Formular: C21H18ClN3O3S2
• Molecular Mass: 459.96892
• Monoisotopic Mass: 459.04781113
• SMILES: c1(cc(sc1)C(=O)C)C(=O)NCC1Oc2c(cc(c3nc(ncc3)SC)cc2Cl)C1
• Canonical SMILES: CSc1nccc(n1)c1cc2CC(Oc2c(c1)Cl)CNC(=O)c1csc(c1)C(=O)C
• InChI: InChI=1S/C21H18ClN3O3S2/c1-11(26)18-8-14(10-30-18)20(27)24-9-15-6-13-5-12(7-16(22)19(13)28-15)17-3-4-23-21(25-17)29-2/h3-5,7-8,10,15H,6,9H2,1-2H3,(H,24,27)
• InChIKey: VSBTYNZUJUPZNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-N-({7-chloro-5-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)thiophene-3-carboxamide
• IUPAC Traditional name: 5-acetyl-N-({7-chloro-5-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)thiophene-3-carboxamide
• Synonyms: 5-acetyl-N-({7-chloro-5-[2-(methylthio)-4-pyrimidinyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-3-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.124611
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.282037
• LogD (pH = 7.4): 4.2824044
• Log P: 4.282409
• Molar Refractivity: 119.796 cm^3
• Polarizability: 46.631645 Å^3
• Polar Surface Area: 81.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.29
• LOG S: -7.51
• Polar Surface Area: 81.18 Å^2
• Rotatable Bonds: 5