methyl 2-{[2-amino-5-(benzyloxy)phenyl]sulfanyl}benzoate

• ChemBase ID: 161693
• Molecular Formular: C21H19NO3S
• Molecular Mass: 365.44546
• Monoisotopic Mass: 365.10856447
• SMILES: c1cc(cc(c1N)Sc1c(cccc1)C(=O)OC)OCc1ccccc1
• Canonical SMILES: COC(=O)c1ccccc1Sc1cc(OCc2ccccc2)ccc1N
• InChI: InChI=1S/C21H19NO3S/c1-24-21(23)17-9-5-6-10-19(17)26-20-13-16(11-12-18(20)22)25-14-15-7-3-2-4-8-15/h2-13H,14,22H2,1H3
• InChIKey: YXKHHUQYDKLTNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[2-amino-5-(benzyloxy)phenyl]sulfanyl}benzoate
• IUPAC Traditional name: methyl 2-{[2-amino-5-(benzyloxy)phenyl]sulfanyl}benzoate
• Synonyms: 2-[[2-Amino-5-(phenylmethoxy)phenyl]thio]-benzoic Acid Methyl Ester; 4-Benzyloxy-2-(2'-carbomethoxy)thiophenylaniline

Database IDs

• CAS Number: 329217-05-2
• PubChem SID: 162255828
• PubChem CID: 10808838

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.8940945
• LogD (pH = 7.4): 4.90323
• Log P: 4.903348
• Molar Refractivity: 106.5436 cm^3
• Polarizability: 40.633743 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Off-White Solid