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

• ChemBase ID: 118176
• Molecular Formular: C16H17N3S2
• Molecular Mass: 315.45628
• Monoisotopic Mass: 315.08638956
• SMILES: c1(c2nc3c(s2)cccc3)c(sc2c1CCN(C2)CC)N
• Canonical SMILES: CCN1CCc2c(C1)sc(c2c1nc2c(s1)cccc2)N
• InChI: InChI=1S/C16H17N3S2/c1-2-19-8-7-10-13(9-19)20-15(17)14(10)16-18-11-5-3-4-6-12(11)21-16/h3-6H,2,7-9,17H2,1H3
• InChIKey: FYEUOFXRTURCMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986972
• PubChem SID: 162102945
• PubChem CID: 44116826

CALCULATED PROPERTIES

• Acid pKa: 19.582346
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.94537055
• LogD (pH = 7.4): 2.7116847
• Log P: 3.7262866
• Molar Refractivity: 99.5814 cm^3
• Polarizability: 35.62614 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.779

Product Information

• Purity: 95+%