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

• ChemBase ID: 744344
• Molecular Formular: C21H23FN2O5S2
• Molecular Mass: 466.5461232
• Monoisotopic Mass: 466.10324207
• SMILES: c1(S(=O)(=O)N2CCCC2)c(c2c(s1)CN(C(=O)Cc1cc(F)ccc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCC1)C(=O)Cc1cccc(c1)F
• InChI: InChI=1S/C21H23FN2O5S2/c1-29-20(26)19-16-7-10-23(18(25)12-14-5-4-6-15(22)11-14)13-17(16)30-21(19)31(27,28)24-8-2-3-9-24/h4-6,11H,2-3,7-10,12-13H2,1H3
• InChIKey: FLTWZOAJKGYULU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-[2-(3-fluorophenyl)acetyl]-2-(pyrrolidine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-[2-(3-fluorophenyl)acetyl]-2-(pyrrolidine-1-sulfonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 6-[(3-fluorophenyl)acetyl]-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): 2.700002
• LogD (pH = 7.4): 2.700002
• Log P: 2.700002
• Molar Refractivity: 114.6872 cm^3
• Polarizability: 44.469326 Å^3
• Polar Surface Area: 83.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.09
• LOG S: -4.06
• Polar Surface Area: 83.99 Å^2
• Rotatable Bonds: 4