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

• ChemBase ID: 370791
• Molecular Formular: C21H26N2O5S2
• Molecular Mass: 450.57154
• Monoisotopic Mass: 450.12831394
• SMILES: c1(S(=O)(=O)N2Cc3c(CC2)cccc3)c(c2c(s1)CN(CC2)C(CO)C)C(=O)OC
• Canonical SMILES: OCC(N1CCc2c(C1)sc(c2C(=O)OC)S(=O)(=O)N1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C21H26N2O5S2/c1-14(13-24)22-9-8-17-18(12-22)29-21(19(17)20(25)28-2)30(26,27)23-10-7-15-5-3-4-6-16(15)11-23/h3-6,14,24H,7-13H2,1-2H3
• InChIKey: QBJAMKQSLKQMRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.120862
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.090128
• LogD (pH = 7.4): 2.5697777
• Log P: 2.5811028
• Molar Refractivity: 116.57 cm^3
• Polarizability: 45.553925 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.9
• LOG S: -2.82
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 4