propan-2-yl 2-amino-4-(4-ethoxyphenyl)-5-methylthiophene-3-carboxylate

• ChemBase ID: 26678
• Molecular Formular: C17H21NO3S
• Molecular Mass: 319.41854
• Monoisotopic Mass: 319.12421454
• SMILES: c1(c(sc(c1c1ccc(cc1)OCC)C)N)C(=O)OC(C)C
• Canonical SMILES: CCOc1ccc(cc1)c1c(C)sc(c1C(=O)OC(C)C)N
• InChI: InChI=1S/C17H21NO3S/c1-5-20-13-8-6-12(7-9-13)14-11(4)22-16(18)15(14)17(19)21-10(2)3/h6-10H,5,18H2,1-4H3
• InChIKey: DOMWCAKSBBBAMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-amino-4-(4-ethoxyphenyl)-5-methylthiophene-3-carboxylate
• IUPAC Traditional name: isopropyl 2-amino-4-(4-ethoxyphenyl)-5-methylthiophene-3-carboxylate
• Synonyms: Isopropyl 2-amino-4-(4-ethoxyphenyl)-5-methylthiophene-3-carboxylate

Database IDs

• MDL Number: MFCD01923075
• PubChem SID: 160989985
• PubChem CID: 874631

CALCULATED PROPERTIES

• Acid pKa: 18.503939
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.0098405
• LogD (pH = 7.4): 5.0098405
• Log P: 5.0098405
• Molar Refractivity: 89.6211 cm^3
• Polarizability: 35.29413 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false