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

• ChemBase ID: 757831
• Molecular Formular: C20H20ClFN2O5S2
• Molecular Mass: 486.9646032
• Monoisotopic Mass: 486.04861965
• SMILES: c1(S(=O)(=O)N2CCCC2)c(c2c(s1)CN(C(=O)c1c(cc(cc1)F)Cl)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCC1)C(=O)c1ccc(cc1Cl)F
• InChI: InChI=1S/C20H20ClFN2O5S2/c1-29-19(26)17-14-6-9-23(18(25)13-5-4-12(22)10-15(13)21)11-16(14)30-20(17)31(27,28)24-7-2-3-8-24/h4-5,10H,2-3,6-9,11H2,1H3
• InChIKey: XAWHEHDWKRYXNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3238811
• LogD (pH = 7.4): 3.3238811
• Log P: 3.3238811
• Molar Refractivity: 115.4406 cm^3
• Polarizability: 44.413822 Å^3
• Polar Surface Area: 83.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.57
• LOG S: -4.74
• Polar Surface Area: 83.99 Å^2
• Rotatable Bonds: 3