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

• ChemBase ID: 429297
• Molecular Formular: C22H28N2O4S2
• Molecular Mass: 448.59872
• Monoisotopic Mass: 448.14904939
• SMILES: c1(S(=O)(=O)N2CCCC2)c(c2c(s1)CN(CC(c1ccccc1)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCC1)CC(c1ccccc1)C
• InChI: InChI=1S/C22H28N2O4S2/c1-16(17-8-4-3-5-9-17)14-23-13-10-18-19(15-23)29-22(20(18)21(25)28-2)30(26,27)24-11-6-7-12-24/h3-5,8-9,16H,6-7,10-15H2,1-2H3
• InChIKey: QRQMUOJNIKRYRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-(2-phenylpropyl)-2-(pyrrolidine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-(2-phenylpropyl)-2-(pyrrolidine-1-sulfonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 6-(2-phenylpropyl)-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): 2.229255
• LogD (pH = 7.4): 3.6836712
• Log P: 3.874173
• Molar Refractivity: 119.3169 cm^3
• Polarizability: 46.667294 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.15
• LOG S: -3.61
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 5