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

• ChemBase ID: 532618
• Molecular Formular: C24H25N3O4S2
• Molecular Mass: 483.603
• Monoisotopic Mass: 483.1286483
• SMILES: c1(S(=O)(=O)N2Cc3c(CC2)cccc3)c(c2c(s1)CN(CC2)Cc1ccncc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCc2c(C1)cccc2)Cc1ccncc1
• InChI: InChI=1S/C24H25N3O4S2/c1-31-23(28)22-20-9-12-26(14-17-6-10-25-11-7-17)16-21(20)32-24(22)33(29,30)27-13-8-18-4-2-3-5-19(18)15-27/h2-7,10-11H,8-9,12-16H2,1H3
• InChIKey: JJSLOGXKCWMJKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-(pyridin-4-ylmethyl)-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-(pyridin-4-ylmethyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 2-(3,4-dihydro-2(1H)-isoquinolinylsulfonyl)-6-(4-pyridinylmethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0367467
• LogD (pH = 7.4): 3.355443
• Log P: 3.3614306
• Molar Refractivity: 128.3146 cm^3
• Polarizability: 49.90674 Å^3
• Polar Surface Area: 79.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.1
• LOG S: -2.98
• Polar Surface Area: 79.81 Å^2
• Rotatable Bonds: 4