methyl 3-amino-5-(4-methoxyphenyl)thiophene-2-carboxylate

• ChemBase ID: 797179
• Molecular Formular: C13H13NO3S
• Molecular Mass: 263.31222
• Monoisotopic Mass: 263.06161428
• SMILES: s1c(c(cc1c1ccc(cc1)OC)N)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)c1sc(c(c1)N)C(=O)OC
• InChI: InChI=1S/C13H13NO3S/c1-16-9-5-3-8(4-6-9)11-7-10(14)12(18-11)13(15)17-2/h3-7H,14H2,1-2H3
• InChIKey: CBUIWNUZMRQRPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-5-(4-methoxyphenyl)thiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-amino-5-(4-methoxyphenyl)thiophene-2-carboxylate
• Synonyms: Methyl 3-aMino-5-(4-Methoxyphenyl)thiophene-2-carboxylate

Database IDs

• CAS Number: 37572-23-9

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1969383
• LogD (pH = 7.4): 3.1969383
• Log P: 3.1969383
• Molar Refractivity: 71.0571 cm^3
• Polarizability: 28.007128 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%