2-amino-6-(4-nitrophenyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carbonitrile

• ChemBase ID: 41058
• Molecular Formular: C14H12N4O2S
• Molecular Mass: 300.33568
• Monoisotopic Mass: 300.06809664
• SMILES: c1(c(sc2c1CCN(C2)c1ccc(cc1)[N+](=O)[O-])N)C#N
• Canonical SMILES: N#Cc1c(N)sc2c1CCN(C2)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C14H12N4O2S/c15-7-12-11-5-6-17(8-13(11)21-14(12)16)9-1-3-10(4-2-9)18(19)20/h1-4H,5-6,8,16H2
• InChIKey: XHMRMSMFOYNZLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(4-nitrophenyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-6-(4-nitrophenyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carbonitrile
• Synonyms: 2-Amino-6-(4-nitrophenyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carbonitrile

Database IDs

• MDL Number: MFCD00794642
• PubChem SID: 162045821
• PubChem CID: 2763786

CALCULATED PROPERTIES

• Acid pKa: 19.295944
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.891683
• LogD (pH = 7.4): 2.891683
• Log P: 2.891683
• Molar Refractivity: 82.2053 cm^3
• Polarizability: 29.318106 Å^3
• Polar Surface Area: 98.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 240 - 242 °C; 240-242°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%