5-[5-(ethanesulfonyl)thiophen-2-yl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 571050
• Molecular Formular: C15H17NO2S2
• Molecular Mass: 307.43098
• Monoisotopic Mass: 307.07007079
• SMILES: c1(S(=O)(=O)CC)sc(c2c3c(CNCC3)ccc2)cc1
• Canonical SMILES: CCS(=O)(=O)c1ccc(s1)c1cccc2c1CCNC2
• InChI: InChI=1S/C15H17NO2S2/c1-2-20(17,18)15-7-6-14(19-15)13-5-3-4-11-10-16-9-8-12(11)13/h3-7,16H,2,8-10H2,1H3
• InChIKey: CQRCLHDFQGDSNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[5-(ethanesulfonyl)thiophen-2-yl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 5-[5-(ethanesulfonyl)thiophen-2-yl]-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 5-[5-(ethylsulfonyl)-2-thienyl]-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.95606
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5973414
• LogD (pH = 7.4): 0.7335718
• Log P: 2.5111582
• Molar Refractivity: 82.4708 cm^3
• Polarizability: 34.021687 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.0
• LOG S: -2.14
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3