[amino(5-nitrothiophen-2-yl)methylidene]amino 2,6-dichloropyridine-4-carboxylate

• ChemBase ID: 84347
• Molecular Formular: C11H6Cl2N4O4S
• Molecular Mass: 361.16074
• Monoisotopic Mass: 359.94868105
• SMILES: [N+](=O)(c1ccc(s1)/C(=N/OC(=O)c1cc(nc(c1)Cl)Cl)/N)[O-]
• Canonical SMILES: Clc1nc(Cl)cc(c1)C(=O)O/N=C(/c1ccc(s1)[N+](=O)[O-])\N
• InChI: InChI=1S/C11H6Cl2N4O4S/c12-7-3-5(4-8(13)15-7)11(18)21-16-10(14)6-1-2-9(22-6)17(19)20/h1-4H,(H2,14,16)
• InChIKey: SNSZGDIPTYBZHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [amino(5-nitrothiophen-2-yl)methylidene]amino 2,6-dichloropyridine-4-carboxylate
• IUPAC Traditional name: [amino(5-nitrothiophen-2-yl)methylidene]amino 2,6-dichloropyridine-4-carboxylate
• Synonyms: O2-[(2,6-dichloro-4-pyridyl)carbonyl]-5-nitrothiophene-2-carbohydroximamide

Database IDs

• MDL Number: MFCD00115080
• PubChem SID: 162071463
• PubChem CID: 9582360

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.5372324
• LogD (pH = 7.4): 3.5372329
• Log P: 3.5372329
• Molar Refractivity: 81.852 cm^3
• Polarizability: 30.12656 Å^3
• Polar Surface Area: 123.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true