2-methyl-4-{4H,5H,6H,7H-thieno[3,2-c]pyridin-2-yl}-1,3-thiazole

• ChemBase ID: 243531
• Molecular Formular: C11H12N2S2
• Molecular Mass: 236.35638
• Monoisotopic Mass: 236.04419039
• SMILES: c1(c2nc(sc2)C)sc2c(c1)CNCC2
• Canonical SMILES: Cc1scc(n1)c1cc2c(s1)CCNC2
• InChI: InChI=1S/C11H12N2S2/c1-7-13-9(6-14-7)11-4-8-5-12-3-2-10(8)15-11/h4,6,12H,2-3,5H2,1H3
• InChIKey: CKJIXPZEBBPLQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-{4H,5H,6H,7H-thieno[3,2-c]pyridin-2-yl}-1,3-thiazole
• IUPAC Traditional name: 2-methyl-4-{4H,5H,6H,7H-thieno[3,2-c]pyridin-2-yl}-1,3-thiazole
• Synonyms: 2-methyl-4-{4H,5H,6H,7H-thieno[3,2-c]pyridin-2-yl}-1,3-thiazole

Database IDs

• PubChem SID: 164299441
• PubChem CID: 71757271

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.74777514
• LogD (pH = 7.4): 0.71515626
• Log P: 2.2960038
• Molar Refractivity: 63.8133 cm^3
• Polarizability: 25.71266 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 2.427

Product Information

• Purity: 95%