methyl 2-{[2-(4,6-dimethoxypyrimidin-2-yl)-1-benzothiophen-3-yl]oxy}acetate

• ChemBase ID: 91840
• Molecular Formular: C17H16N2O5S
• Molecular Mass: 360.38434
• Monoisotopic Mass: 360.07799262
• SMILES: s1c2c(cccc2)c(c1c1nc(cc(n1)OC)OC)OCC(=O)OC
• Canonical SMILES: COC(=O)COc1c(sc2c1cccc2)c1nc(OC)cc(n1)OC
• InChI: InChI=1S/C17H16N2O5S/c1-21-12-8-13(22-2)19-17(18-12)16-15(24-9-14(20)23-3)10-6-4-5-7-11(10)25-16/h4-8H,9H2,1-3H3
• InChIKey: YUBMCLFMHONIQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[2-(4,6-dimethoxypyrimidin-2-yl)-1-benzothiophen-3-yl]oxy}acetate
• IUPAC Traditional name: methyl 2-{[2-(4,6-dimethoxypyrimidin-2-yl)-1-benzothiophen-3-yl]oxy}acetate
• Synonyms: Methyl {[2-(4,6-dimethoxypyrimidine-2-yl)-1-benzothien-3-yl]oxy}acetate

Database IDs

• MDL Number: MFCD01765538
• PubChem SID: 162078538
• PubChem CID: 2761138

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.4340367
• LogD (pH = 7.4): 3.434054
• Log P: 3.4340541
• Molar Refractivity: 102.1279 cm^3
• Polarizability: 37.03227 Å^3
• Polar Surface Area: 79.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-111°C

Safety Information

• Storage Warning: Irritant