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

• ChemBase ID: 26674
• Molecular Formular: C14H15NO4S
• Molecular Mass: 293.3382
• Monoisotopic Mass: 293.07217897
• SMILES: c1(c(csc1N)c1c(cc(cc1)OC)OC)C(=O)OC
• Canonical SMILES: COc1ccc(c(c1)OC)c1csc(c1C(=O)OC)N
• InChI: InChI=1S/C14H15NO4S/c1-17-8-4-5-9(11(6-8)18-2)10-7-20-13(15)12(10)14(16)19-3/h4-7H,15H2,1-3H3
• InChIKey: CITRNEKIFXSLSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 350999-38-1
• MDL Number: MFCD01993748
• PubChem SID: 160989981
• PubChem CID: 874654

CALCULATED PROPERTIES

• Acid pKa: 17.547808
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0761175
• LogD (pH = 7.4): 3.0761175
• Log P: 3.0761175
• Molar Refractivity: 77.112 cm^3
• Polarizability: 30.54552 Å^3
• Polar Surface Area: 70.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false