ethyl 2-amino-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylate

• ChemBase ID: 796049
• Molecular Formular: C14H14N2O4S
• Molecular Mass: 306.33696
• Monoisotopic Mass: 306.06742794
• SMILES: s1c(c(c(c1c1ccc(cc1)[N+](=O)[O-])C)C(=O)OCC)N
• Canonical SMILES: CCOC(=O)c1c(N)sc(c1C)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C14H14N2O4S/c1-3-20-14(17)11-8(2)12(21-13(11)15)9-4-6-10(7-5-9)16(18)19/h4-7H,3,15H2,1-2H3
• InChIKey: CXRJNUVDWUINBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylate
• Synonyms: ethyl 2-amino-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylate; ETHYL 2-AMINO-4-METHYL-5-(4-NITRO-PHENYL)-THIOPHENE-3-CARBOXYLATE

Database IDs

• CAS Number: 174072-89-0

CALCULATED PROPERTIES

• Acid pKa: 17.758762
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.1983795
• LogD (pH = 7.4): 4.1983795
• Log P: 4.1983795
• Molar Refractivity: 80.08 cm^3
• Polarizability: 30.986303 Å^3
• Polar Surface Area: 95.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%