2-methyl-5-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1,3-benzothiazole

• ChemBase ID: 488343
• Molecular Formular: C16H14N2OS2
• Molecular Mass: 314.42516
• Monoisotopic Mass: 314.05475508
• SMILES: N1(C(=O)c2cc3nc(sc3cc2)C)Cc2c(scc2)CC1
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)C(=O)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C16H14N2OS2/c1-10-17-13-8-11(2-3-15(13)21-10)16(19)18-6-4-14-12(9-18)5-7-20-14/h2-3,5,7-8H,4,6,9H2,1H3
• InChIKey: LXQTYYNPZQRNEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1,3-benzothiazole
• IUPAC Traditional name: 2-methyl-5-{4H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1,3-benzothiazole
• Synonyms: 5-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-ylcarbonyl)-2-methyl-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2116008
• LogD (pH = 7.4): 3.2117698
• Log P: 3.211772
• Molar Refractivity: 85.3637 cm^3
• Polarizability: 33.250343 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.44
• LOG S: -4.7
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 1