5-formyl-2-[(2-nitrophenyl)amino]thiophene-3-carbonitrile

• ChemBase ID: 169423
• Molecular Formular: C12H7N3O3S
• Molecular Mass: 273.26728
• Monoisotopic Mass: 273.0208121
• SMILES: c1(cc(c(s1)Nc1ccccc1[N+](=O)[O-])C#N)C=O
• Canonical SMILES: N#Cc1cc(sc1Nc1ccccc1[N+](=O)[O-])C=O
• InChI: InChI=1S/C12H7N3O3S/c13-6-8-5-9(7-16)19-12(8)14-10-3-1-2-4-11(10)15(17)18/h1-5,7,14H
• InChIKey: CQNFCAMNWVNZNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-formyl-2-[(2-nitrophenyl)amino]thiophene-3-carbonitrile
• IUPAC Traditional name: 5-formyl-2-[(2-nitrophenyl)amino]thiophene-3-carbonitrile
• Synonyms: 5-Formyl-2-[(2-nitrophenyl)amino]-3-thiophenecarbonitrile; 5-Formyl-2-[(2-nitrophenyl)amino]-3-cyanothiophene

Database IDs

• CAS Number: 186792-87-0
• PubChem SID: 162263555
• PubChem CID: 71316958

CALCULATED PROPERTIES

• Acid pKa: 10.03774
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.3006196
• LogD (pH = 7.4): 4.2996573
• Log P: 4.3006315
• Molar Refractivity: 70.2243 cm^3
• Polarizability: 25.425192 Å^3
• Polar Surface Area: 98.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Orange Solid

DETAILS

Toronto Research Chemicals - F700860

Intermediate in the preparation of Olanzapine derivatives.

REFERENCES

• Calligaro, D., et al.: Bioorg. Med. Chem. Lett., 7, 25 (1997)