ethyl 2-amino-3-(1,3-benzothiazol-2-yl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-6-carboxylate

• ChemBase ID: 116225
• Molecular Formular: C17H17N3O2S2
• Molecular Mass: 359.46578
• Monoisotopic Mass: 359.0762188
• SMILES: c1(c2nc3c(s2)cccc3)c(sc2c1CCN(C(=O)OCC)C2)N
• Canonical SMILES: CCOC(=O)N1CCc2c(C1)sc(c2c1nc2c(s1)cccc2)N
• InChI: InChI=1S/C17H17N3O2S2/c1-2-22-17(21)20-8-7-10-13(9-20)23-15(18)14(10)16-19-11-5-3-4-6-12(11)24-16/h3-6H,2,7-9,18H2,1H3
• InChIKey: FFXAIVQIXUTSDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-3-(1,3-benzothiazol-2-yl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-6-carboxylate
• IUPAC Traditional name: ethyl 2-amino-3-(1,3-benzothiazol-2-yl)-4H,5H,7H-thieno[2,3-c]pyridine-6-carboxylate
• Synonyms: ethyl 2-amino-3-(1,3-benzothiazol-2-yl)-4,7-dihydrothieno[2,3-c]pyridine-6(5H)-carboxylate

Database IDs

• MDL Number: MFCD11986730
• PubChem SID: 162100961
• PubChem CID: 44116782

CALCULATED PROPERTIES

• Acid pKa: 19.385485
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5723903
• LogD (pH = 7.4): 3.5724711
• Log P: 3.572472
• Molar Refractivity: 105.4762 cm^3
• Polarizability: 37.917797 Å^3
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.63

Product Information

• Purity: 95+%