methyl 3-[5-(2-chlorophenyl)-2-oxo-1H,2H,3H-thieno[2,3-e][1,4]diazepin-7-yl]propanoate

• ChemBase ID: 163660
• Molecular Formular: C17H15ClN2O3S
• Molecular Mass: 362.8306
• Monoisotopic Mass: 362.04919103
• SMILES: c1(CCC(=O)OC)sc2c(c1)C(=NCC(=O)N2)c1ccccc1Cl
• Canonical SMILES: COC(=O)CCc1sc2c(c1)C(=NCC(=O)N2)c1ccccc1Cl
• InChI: InChI=1S/C17H15ClN2O3S/c1-23-15(22)7-6-10-8-12-16(11-4-2-3-5-13(11)18)19-9-14(21)20-17(12)24-10/h2-5,8H,6-7,9H2,1H3,(H,20,21)
• InChIKey: UHPPTVSGIOBODT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[5-(2-chlorophenyl)-2-oxo-1H,2H,3H-thieno[2,3-e][1,4]diazepin-7-yl]propanoate
• IUPAC Traditional name: methyl 3-[5-(2-chlorophenyl)-2-oxo-1H,3H-thieno[2,3-e][1,4]diazepin-7-yl]propanoate
• Synonyms: 5-(2-Chlorophenyl)-2,3-dihydro-2-oxo-1H-thieno[2,3-e]-1,4-diazepine-7-propanoic Acid Methyl Ester; 7-(2-Carbomethoxyethyl)-5-(2-chlorophenyl)-thieno-1,4-diazepin-2-one

Database IDs

• CAS Number: 100827-80-3
• PubChem SID: 162257795
• PubChem CID: 13670767

CALCULATED PROPERTIES

• Acid pKa: 10.2352295
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.518874
• LogD (pH = 7.4): 3.5185034
• Log P: 3.5191088
• Molar Refractivity: 93.5775 cm^3
• Polarizability: 35.36595 Å^3
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Brown Solid (Foam)

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - C176620

Intermediate in the preparation of platelet-activating factor (PAF) antagonists

REFERENCES

• Bechtel, W.D., et al.: J. Pharm. Sci., 74, 1265 (1985)