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

• ChemBase ID: 382772
• Molecular Formular: C21H26N2O4S2
• Molecular Mass: 434.57214
• Monoisotopic Mass: 434.13339932
• SMILES: c1(S(=O)(=O)N2Cc3c(CC2)cccc3)c(c2c(s1)CN(CC2)C(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCc2c(C1)cccc2)C(C)C
• InChI: InChI=1S/C21H26N2O4S2/c1-14(2)22-10-9-17-18(13-22)28-21(19(17)20(24)27-3)29(25,26)23-11-8-15-6-4-5-7-16(15)12-23/h4-7,14H,8-13H2,1-3H3
• InChIKey: PZXJBZSKFALDIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.78
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 2
• H Acceptors: 6
• H Donor: 0
• Log P: 4.06

JChem

• Molar Refractivity: 115.0263 cm^3
• Polarizability: 44.90201 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8725476
• LogD (pH = 7.4): 3.6030397
• Log P: 3.628013