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

• ChemBase ID: 744310
• Molecular Formular: C25H26N2O5S2
• Molecular Mass: 498.61434
• Monoisotopic Mass: 498.12831394
• SMILES: c1(S(=O)(=O)N2Cc3c(CC2)cccc3)c(c2c(s1)CN(Cc1c(O)cccc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCc2c(C1)cccc2)Cc1ccccc1O
• InChI: InChI=1S/C25H26N2O5S2/c1-32-24(29)23-20-11-12-26(14-19-8-4-5-9-21(19)28)16-22(20)33-25(23)34(30,31)27-13-10-17-6-2-3-7-18(17)15-27/h2-9,28H,10-16H2,1H3
• InChIKey: VEQCGHCKFODBES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-[(2-hydroxyphenyl)methyl]-2-(1,2,3,4-tetrahydroisoquinoline-2-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-(3,4-dihydro-1H-isoquinoline-2-sulfonyl)-6-[(2-hydroxyphenyl)methyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 2-(3,4-dihydro-2(1H)-isoquinolinylsulfonyl)-6-(2-hydroxybenzyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 3.93
• LOG S: -4.08
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 4
• H Acceptors: 7
• H Donor: 1

JChem

• Molar Refractivity: 132.4524 cm^3
• Polarizability: 51.41298 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 8.738314
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2244475
• LogD (pH = 7.4): 4.199989
• Log P: 4.2755375