1-[2-amino-3-(1,3-benzothiazol-2-yl)-4H,5H,6H,7H-thieno[2,3-c]pyridin-6-yl]ethan-1-one

• ChemBase ID: 116220
• Molecular Formular: C16H15N3OS2
• Molecular Mass: 329.4398
• Monoisotopic Mass: 329.06565412
• SMILES: c1(c2nc3c(s2)cccc3)c(sc2c1CCN(C2)C(=O)C)N
• Canonical SMILES: CC(=O)N1CCc2c(C1)sc(c2c1nc2c(s1)cccc2)N
• InChI: InChI=1S/C16H15N3OS2/c1-9(20)19-7-6-10-13(8-19)21-15(17)14(10)16-18-11-4-2-3-5-12(11)22-16/h2-5H,6-8,17H2,1H3
• InChIKey: HBSKSHWUUUEAAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986728
• PubChem SID: 162101490
• PubChem CID: 44116781

CALCULATED PROPERTIES

• Acid pKa: 19.385862
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.596291
• LogD (pH = 7.4): 2.596372
• Log P: 2.596373
• Molar Refractivity: 99.104 cm^3
• Polarizability: 35.378185 Å^3
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.01

Product Information

• Purity: 95+%