4-{[4-chloro-5-(thiophen-2-yl)thieno[2,3-d]pyrimidin-2-yl]methyl}morpholine

• ChemBase ID: 232941
• Molecular Formular: C15H14ClN3OS2
• Molecular Mass: 351.87416
• Monoisotopic Mass: 351.02668176
• SMILES: c12c(nc(nc2Cl)CN2CCOCC2)scc1c1sccc1
• Canonical SMILES: Clc1nc(CN2CCOCC2)nc2c1c(cs2)c1cccs1
• InChI: InChI=1S/C15H14ClN3OS2/c16-14-13-10(11-2-1-7-21-11)9-22-15(13)18-12(17-14)8-19-3-5-20-6-4-19/h1-2,7,9H,3-6,8H2
• InChIKey: UXFJFUKIWFLMNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-chloro-5-(thiophen-2-yl)thieno[2,3-d]pyrimidin-2-yl]methyl}morpholine
• IUPAC Traditional name: 4-{[4-chloro-5-(thiophen-2-yl)thieno[2,3-d]pyrimidin-2-yl]methyl}morpholine
• Synonyms: 4-chloro-2-(morpholin-4-ylmethyl)-5-thien-2-ylthieno[2,3-d]pyrimidine

Database IDs

• MDL Number: MFCD06364993
• PubChem SID: 164288851
• PubChem CID: 2566113

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5145082
• LogD (pH = 7.4): 3.519801
• Log P: 3.5198689
• Molar Refractivity: 91.0351 cm^3
• Polarizability: 36.3249 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Hydrophobicity(logP): 3.115

Product Information

• Purity: 95%