tert-butyl 4-(4-nitrophenyl)-4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carboxylate

• ChemBase ID: 41782
• Molecular Formular: C18H20N2O4S
• Molecular Mass: 360.4274
• Monoisotopic Mass: 360.11437813
• SMILES: C1CN(C(c2c1scc2)c1ccc(cc1)[N+](=O)[O-])C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCc2c(C1c1ccc(cc1)[N+](=O)[O-])ccs2)OC(C)(C)C
• InChI: InChI=1S/C18H20N2O4S/c1-18(2,3)24-17(21)19-10-8-15-14(9-11-25-15)16(19)12-4-6-13(7-5-12)20(22)23/h4-7,9,11,16H,8,10H2,1-3H3
• InChIKey: XEICDQFPQIZZQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(4-nitrophenyl)-4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carboxylate
• IUPAC Traditional name: tert-butyl 4-(4-nitrophenyl)-4H,6H,7H-thieno[3,2-c]pyridine-5-carboxylate
• Synonyms: tert-Butyl 4-(4-nitrophenyl)-6,7-dihydrothieno-[3,2-c]pyridine-5(4H)-carboxylate; tert-butyl 4-(4-nitrophenyl)-6,7-dihydrothieno[3,2-c]pyridine-5(4H)-carboxylate

Database IDs

• MDL Number: MFCD08056639
• PubChem SID: 162046545
• PubChem CID: 18526015

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.491782
• LogD (pH = 7.4): 4.491782
• Log P: 4.491782
• Molar Refractivity: 96.2185 cm^3
• Polarizability: 36.375526 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 °C; 120°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%