methyl 2-amino-6-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase ID: 40435
• Molecular Formular: C15H13ClF3N3O2S
• Molecular Mass: 391.7958296
• Monoisotopic Mass: 391.03691001
• SMILES: c1(c(sc2c1CCN(c1ncc(cc1Cl)C(F)(F)F)C2)N)C(=O)OC
• Canonical SMILES: COC(=O)c1c(N)sc2c1CCN(C2)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C15H13ClF3N3O2S/c1-24-14(23)11-8-2-3-22(6-10(8)25-12(11)20)13-9(16)4-7(5-21-13)15(17,18)19/h4-5H,2-3,6,20H2,1H3
• InChIKey: NWUBXLKKYZCTEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-6-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-amino-6-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: Methyl 2-amino-6-[3-chloro-5-(trifluoromethyl)-2-p yridinyl]-4,5,6,7-tetrahydrothieno[2,3-c] pyridine; 2-[2-Amino-4,7-dihydro-3-(methoxycarbonyl)thieno[2,3-c]pyridin-6(5H)-yl]-3-chloro-5-(trifluoromethyl)pyridine; 2-Amino-6-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-3-(methoxycarbonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine; Methyl 2-amino-6-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate 97%; methyl 2-amino-6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4,5,6,7-tetrahydrothieno[2,3-c] pyridine-3-carboxylate

Database IDs

• MDL Number: MFCD00180791
• PubChem SID: 162045198
• PubChem CID: 1483737

CALCULATED PROPERTIES

• Acid pKa: 17.650782
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.603694
• LogD (pH = 7.4): 4.6077065
• Log P: 4.607758
• Molar Refractivity: 90.1194 cm^3
• Polarizability: 32.406708 Å^3
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151 °C; 149-151°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%