ethyl 5-(chloromethyl)-3-phenyl-8-thia-6-azatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-4-carboxylate hydrochloride

• ChemBase ID: 235033
• Molecular Formular: C21H21Cl2NO2S
• Molecular Mass: 422.36794
• Monoisotopic Mass: 421.06700528
• SMILES: c12c(c(c(c(n2)CCl)C(=O)OCC)c2ccccc2)c2c(s1)CCCC2.Cl
• Canonical SMILES: CCOC(=O)c1c(CCl)nc2c(c1c1ccccc1)c1CCCCc1s2.Cl
• InChI: InChI=1S/C21H20ClNO2S.ClH/c1-2-25-21(24)19-15(12-22)23-20-18(14-10-6-7-11-16(14)26-20)17(19)13-8-4-3-5-9-13;/h3-5,8-9H,2,6-7,10-12H2,1H3;1H
• InChIKey: FJMVVMNOWIZOGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(chloromethyl)-3-phenyl-8-thia-6-azatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene-4-carboxylate hydrochloride
• IUPAC Traditional name: ethyl 5-(chloromethyl)-3-phenyl-8-thia-6-azatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene-4-carboxylate hydrochloride
• Synonyms: ethyl 2-(chloromethyl)-4-phenyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-b]pyridine-3-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD07308585
• PubChem SID: 164290943
• PubChem CID: 16246406

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.2599764
• LogD (pH = 7.4): 6.2599783
• Log P: 6.2599783
• Molar Refractivity: 105.8689 cm^3
• Polarizability: 42.285545 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.471

Product Information

• Purity: 95%
• Salt Data: HCl