dimethyl(3-{6-thia-2-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,8,11,13-hexaen-2-yl}propyl)amine

• ChemBase ID: 129905
• Molecular Formular: C17H20N2S
• Molecular Mass: 284.4191
• Monoisotopic Mass: 284.13471965
• SMILES: s1ccc2N(c3c(C=Cc12)cccc3)CCCN(C)C
• Canonical SMILES: CN(CCCN1c2ccsc2C=Cc2c1cccc2)C
• InChI: InChI=1S/C17H20N2S/c1-18(2)11-5-12-19-15-7-4-3-6-14(15)8-9-17-16(19)10-13-20-17/h3-4,6-10,13H,5,11-12H2,1-2H3
• InChIKey: JFAOODCMLJZILM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl(3-{6-thia-2-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),3(7),4,8,11,13-hexaen-2-yl}propyl)amine
• IUPAC Traditional name: tienopramine
• Synonyms: Tienopramine

Database IDs

• CAS Number: 37967-98-9
• PubChem SID: 162224191
• PubChem CID: 216992
• Chemspider ID: 188026
• Unique Ingredient Identifier: 36L0QUK8SY
• Wikipedia Title: Tienopramine

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7076044
• LogD (pH = 7.4): 2.1995692
• Log P: 3.9949286
• Molar Refractivity: 88.6121 cm^3
• Polarizability: 33.311237 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Uncontrolled