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

• ChemBase ID: 661563
• Molecular Formular: C22H22N4O5S2
• Molecular Mass: 486.56388
• Monoisotopic Mass: 486.10316182
• SMILES: c1(S(=O)(=O)N2CCCC2)c(c2c(s1)CN(C(=O)c1cc3nccnc3cc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCC1)C(=O)c1ccc2c(c1)nccn2
• InChI: InChI=1S/C22H22N4O5S2/c1-31-21(28)19-15-6-11-25(20(27)14-4-5-16-17(12-14)24-8-7-23-16)13-18(15)32-22(19)33(29,30)26-9-2-3-10-26/h4-5,7-8,12H,2-3,6,9-11,13H2,1H3
• InChIKey: HANYZOKVAWKPAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(pyrrolidine-1-sulfonyl)-6-(quinoxaline-6-carbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-(pyrrolidine-1-sulfonyl)-6-(quinoxaline-6-carbonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 2-(1-pyrrolidinylsulfonyl)-6-(6-quinoxalinylcarbonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.9029497
• LogD (pH = 7.4): 1.9029669
• Log P: 1.9029671
• Molar Refractivity: 121.8118 cm^3
• Polarizability: 48.387295 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: 2.04
• LOG S: -3.61
• Polar Surface Area: 109.77 Å^2
• Rotatable Bonds: 3