5-bromo-3,4-dinitro-N-[2-(pyridin-4-yl)ethyl]thiophen-2-amine

• ChemBase ID: 81095
• Molecular Formular: C11H9BrN4O4S
• Molecular Mass: 373.18256
• Monoisotopic Mass: 371.95278779
• SMILES: s1c(c(c(c1Br)[N+](=O)[O-])[N+](=O)[O-])NCCc1ccncc1
• Canonical SMILES: [O-][N+](=O)c1c(NCCc2ccncc2)sc(c1[N+](=O)[O-])Br
• InChI: InChI=1S/C11H9BrN4O4S/c12-10-8(15(17)18)9(16(19)20)11(21-10)14-6-3-7-1-4-13-5-2-7/h1-2,4-5,14H,3,6H2
• InChIKey: BKPZWKZCLVVMOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3,4-dinitro-N-[2-(pyridin-4-yl)ethyl]thiophen-2-amine
• IUPAC Traditional name: 5-bromo-3,4-dinitro-N-[2-(pyridin-4-yl)ethyl]thiophen-2-amine
• Synonyms: N2-[2-(4-pyridyl)ethyl]-5-bromo-3,4-dinitrothiophen-2-amine

Database IDs

• MDL Number: MFCD00097873
• PubChem SID: 162068214
• PubChem CID: 2776928

CALCULATED PROPERTIES

• Acid pKa: 13.816911
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.3614135
• LogD (pH = 7.4): 3.6468184
• Log P: 3.6526408
• Molar Refractivity: 81.1603 cm^3
• Polarizability: 29.46296 Å^3
• Polar Surface Area: 116.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true