2-[4-(methylsulfanyl)phenyl]-2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}ethan-1-amine

• ChemBase ID: 258459
• Molecular Formular: C16H20N2S2
• Molecular Mass: 304.4734
• Monoisotopic Mass: 304.10679065
• SMILES: N1(Cc2c(scc2)CC1)C(c1ccc(SC)cc1)CN
• Canonical SMILES: NCC(N1CCc2c(C1)ccs2)c1ccc(cc1)SC
• InChI: InChI=1S/C16H20N2S2/c1-19-14-4-2-12(3-5-14)15(10-17)18-8-6-16-13(11-18)7-9-20-16/h2-5,7,9,15H,6,8,10-11,17H2,1H3
• InChIKey: IZKMCDVXIMYVKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(methylsulfanyl)phenyl]-2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}ethan-1-amine
• IUPAC Traditional name: 2-[4-(methylsulfanyl)phenyl]-2-{4H,6H,7H-thieno[3,2-c]pyridin-5-yl}ethanamine
• Synonyms: 2-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-2-[4-(methylthio)phenyl]ethanamine

Database IDs

• MDL Number: MFCD11641622
• PubChem SID: 164314369
• PubChem CID: 43131510

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.27715617
• LogD (pH = 7.4): 1.9187962
• Log P: 3.482886
• Molar Refractivity: 89.9021 cm^3
• Polarizability: 34.91344 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.42

Product Information

• Purity: 95%