methyl 2-(azepane-1-sulfonyl)-6-(pyrazine-2-carbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase ID: 777731
• Molecular Formular: C20H24N4O5S2
• Molecular Mass: 464.55836
• Monoisotopic Mass: 464.11881189
• SMILES: c1(S(=O)(=O)N2CCCCCC2)c(c2c(s1)CN(C(=O)c1nccnc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCCCC1)C(=O)c1nccnc1
• InChI: InChI=1S/C20H24N4O5S2/c1-29-19(26)17-14-6-11-23(18(25)15-12-21-7-8-22-15)13-16(14)30-20(17)31(27,28)24-9-4-2-3-5-10-24/h7-8,12H,2-6,9-11,13H2,1H3
• InChIKey: DOGOKCHRODMOJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(azepane-1-sulfonyl)-6-(pyrazine-2-carbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-(azepane-1-sulfonyl)-6-(pyrazine-2-carbonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 2-(1-azepanylsulfonyl)-6-(2-pyrazinylcarbonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.4167771
• LogD (pH = 7.4): 1.4167774
• Log P: 1.4167774
• Molar Refractivity: 114.9356 cm^3
• Polarizability: 44.650208 Å^3
• Polar Surface Area: 109.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 1.66
• LOG S: -2.27
• Polar Surface Area: 109.77 Å^2
• Rotatable Bonds: 3