2-(4-chloro-1H-pyrrole-2-carbonyl)-6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 379981
• Molecular Formular: C15H15ClN2OS
• Molecular Mass: 306.8104
• Monoisotopic Mass: 306.05936179
• SMILES: c1(C(=O)N2Cc3c(cc(SC)cc3)CC2)cc(c[nH]1)Cl
• Canonical SMILES: CSc1ccc2c(c1)CCN(C2)C(=O)c1[nH]cc(c1)Cl
• InChI: InChI=1S/C15H15ClN2OS/c1-20-13-3-2-11-9-18(5-4-10(11)6-13)15(19)14-7-12(16)8-17-14/h2-3,6-8,17H,4-5,9H2,1H3
• InChIKey: ZDMMFEZMTHRNMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-1H-pyrrole-2-carbonyl)-6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-(4-chloro-1H-pyrrole-2-carbonyl)-6-(methylsulfanyl)-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-[(4-chloro-1H-pyrrol-2-yl)carbonyl]-6-(methylthio)-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 12.117174
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2677467
• LogD (pH = 7.4): 3.2677388
• Log P: 3.267747
• Molar Refractivity: 85.052 cm^3
• Polarizability: 32.02355 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 2
• H Acceptors: 1
• H Donor: 1
• Log P: 1.77
• LOG S: -2.95