propan-2-yl 2-amino-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate

• ChemBase ID: 26443
• Molecular Formular: C16H19NO4S
• Molecular Mass: 321.39136
• Monoisotopic Mass: 321.10347909
• SMILES: c1(c(csc1N)c1cc(c(cc1)OC)OC)C(=O)OC(C)C
• Canonical SMILES: COc1cc(ccc1OC)c1csc(c1C(=O)OC(C)C)N
• InChI: InChI=1S/C16H19NO4S/c1-9(2)21-16(18)14-11(8-22-15(14)17)10-5-6-12(19-3)13(7-10)20-4/h5-9H,17H2,1-4H3
• InChIKey: WEHPOCNINSGWET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-amino-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate
• IUPAC Traditional name: isopropyl 2-amino-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate
• Synonyms: Isopropyl 2-amino-4-(3,4-dimethoxyphenyl)-thiophene-3-carboxylate

Database IDs

• MDL Number: MFCD01923453
• PubChem SID: 160989750
• PubChem CID: 874670

CALCULATED PROPERTIES

• Acid pKa: 17.588392
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8495007
• LogD (pH = 7.4): 3.8495007
• Log P: 3.8495007
• Molar Refractivity: 86.2794 cm^3
• Polarizability: 34.218395 Å^3
• Polar Surface Area: 70.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false