5-chloro-3,4-dinitro-N-(thiophen-2-ylmethyl)thiophen-2-amine

• ChemBase ID: 83054
• Molecular Formular: C9H6ClN3O4S2
• Molecular Mass: 319.74464
• Monoisotopic Mass: 318.94882537
• SMILES: s1c(c(c(c1Cl)[N+](=O)[O-])[N+](=O)[O-])NCc1cccs1
• Canonical SMILES: [O-][N+](=O)c1c(NCc2cccs2)sc(c1[N+](=O)[O-])Cl
• InChI: InChI=1S/C9H6ClN3O4S2/c10-8-6(12(14)15)7(13(16)17)9(19-8)11-4-5-2-1-3-18-5/h1-3,11H,4H2
• InChIKey: PPPGZSNNICKVCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3,4-dinitro-N-(thiophen-2-ylmethyl)thiophen-2-amine
• IUPAC Traditional name: 5-chloro-3,4-dinitro-N-(thiophen-2-ylmethyl)thiophen-2-amine
• Synonyms: N2-(2-thienylmethyl)-5-chloro-3,4-dinitrothiophen-2-amine

Database IDs

• MDL Number: MFCD00103065
• PubChem SID: 162070173
• PubChem CID: 2779512

CALCULATED PROPERTIES

• Acid pKa: 12.88507
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.3298254
• LogD (pH = 7.4): 4.329824
• Log P: 4.3298254
• Molar Refractivity: 72.6341 cm^3
• Polarizability: 26.336832 Å^3
• Polar Surface Area: 103.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true