1-{[4-chloro-5-(thiophen-2-yl)thieno[2,3-d]pyrimidin-2-yl]methyl}piperidine

• ChemBase ID: 234296
• Molecular Formular: C16H16ClN3S2
• Molecular Mass: 349.90134
• Monoisotopic Mass: 349.04741721
• SMILES: c12c(nc(nc2Cl)CN2CCCCC2)scc1c1sccc1
• Canonical SMILES: Clc1nc(CN2CCCCC2)nc2c1c(cs2)c1cccs1
• InChI: InChI=1S/C16H16ClN3S2/c17-15-14-11(12-5-4-8-21-12)10-22-16(14)19-13(18-15)9-20-6-2-1-3-7-20/h4-5,8,10H,1-3,6-7,9H2
• InChIKey: MODPPOVFHFZOPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-chloro-5-(thiophen-2-yl)thieno[2,3-d]pyrimidin-2-yl]methyl}piperidine
• IUPAC Traditional name: 1-{[4-chloro-5-(thiophen-2-yl)thieno[2,3-d]pyrimidin-2-yl]methyl}piperidine
• Synonyms: 4-chloro-2-(piperidin-1-ylmethyl)-5-thien-2-ylthieno[2,3-d]pyrimidine

Database IDs

• MDL Number: MFCD06660720
• PubChem SID: 164290206
• PubChem CID: 3724163

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.176264
• LogD (pH = 7.4): 4.598568
• Log P: 4.607773
• Molar Refractivity: 94.1026 cm^3
• Polarizability: 37.46307 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 4.395

Product Information

• Purity: 95%