3-(1,3-benzothiazol-2-yl)-6-methyl-4H,5H,6H,7H-thieno[2,3-c]pyridin-2-amine

• ChemBase ID: 118178
• Molecular Formular: C15H15N3S2
• Molecular Mass: 301.4297
• Monoisotopic Mass: 301.0707395
• SMILES: c1(c2nc3c(s2)cccc3)c(sc2c1CCN(C2)C)N
• Canonical SMILES: CN1CCc2c(C1)sc(c2c1nc2c(s1)cccc2)N
• InChI: InChI=1S/C15H15N3S2/c1-18-7-6-9-12(8-18)19-14(16)13(9)15-17-10-4-2-3-5-11(10)20-15/h2-5H,6-8,16H2,1H3
• InChIKey: YIFZSCDNJWDJOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-benzothiazol-2-yl)-6-methyl-4H,5H,6H,7H-thieno[2,3-c]pyridin-2-amine
• IUPAC Traditional name: 3-(1,3-benzothiazol-2-yl)-6-methyl-4H,5H,7H-thieno[2,3-c]pyridin-2-amine
• Synonyms: 3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-amine

Database IDs

• MDL Number: MFCD11986974
• PubChem SID: 162091131
• PubChem CID: 44116828

CALCULATED PROPERTIES

• Acid pKa: 19.58242
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7867575
• LogD (pH = 7.4): 2.5598512
• Log P: 3.3694787
• Molar Refractivity: 94.8328 cm^3
• Polarizability: 33.781593 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.438

Product Information

• Purity: 95+%