propyl 2-amino-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate

• ChemBase ID: 26423
• Molecular Formular: C16H19NO4S
• Molecular Mass: 321.39136
• Monoisotopic Mass: 321.10347909
• SMILES: c1(c(csc1N)c1cc(c(cc1)OC)OC)C(=O)OCCC
• Canonical SMILES: CCCOC(=O)c1c(N)scc1c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C16H19NO4S/c1-4-7-21-16(18)14-11(9-22-15(14)17)10-5-6-12(19-2)13(8-10)20-3/h5-6,8-9H,4,7,17H2,1-3H3
• InChIKey: HVRIAMFZKQLRLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl 2-amino-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate
• IUPAC Traditional name: propyl 2-amino-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate
• Synonyms: Propyl 2-amino-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate

Database IDs

• MDL Number: MFCD01922909
• PubChem SID: 160989730
• PubChem CID: 2166510

CALCULATED PROPERTIES

• Acid pKa: 17.594929
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.955448
• LogD (pH = 7.4): 3.955448
• Log P: 3.955448
• Molar Refractivity: 86.3846 cm^3
• Polarizability: 34.218384 Å^3
• Polar Surface Area: 70.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false