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

• ChemBase ID: 118177
• Molecular Formular: C21H19N3S2
• Molecular Mass: 377.52566
• Monoisotopic Mass: 377.10203962
• SMILES: c1(c2nc3c(s2)cccc3)c(sc2c1CCN(C2)Cc1ccccc1)N
• Canonical SMILES: Nc1sc2c(c1c1nc3c(s1)cccc3)CCN(C2)Cc1ccccc1
• InChI: InChI=1S/C21H19N3S2/c22-20-19(21-23-16-8-4-5-9-17(16)26-21)15-10-11-24(13-18(15)25-20)12-14-6-2-1-3-7-14/h1-9H,10-13,22H2
• InChIKey: ZHBSCBQFJCPQOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986973
• PubChem SID: 162090042
• PubChem CID: 44116827

CALCULATED PROPERTIES

• Acid pKa: 19.582266
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3978093
• LogD (pH = 7.4): 4.1707215
• Log P: 5.0939517
• Molar Refractivity: 119.4454 cm^3
• Polarizability: 43.401127 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Partition Coefficient: 4.226

Product Information

• Purity: 95+%