propan-2-yl 2-amino-4-(4-ethoxyphenyl)thiophene-3-carboxylate

• ChemBase ID: 26444
• Molecular Formular: C16H19NO3S
• Molecular Mass: 305.39196
• Monoisotopic Mass: 305.10856447
• SMILES: c1(C(=O)OC(C)C)c(csc1N)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)c1csc(c1C(=O)OC(C)C)N
• InChI: InChI=1S/C16H19NO3S/c1-4-19-12-7-5-11(6-8-12)13-9-21-15(17)14(13)16(18)20-10(2)3/h5-10H,4,17H2,1-3H3
• InChIKey: IGORWRQZCBMTKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01923838
• PubChem SID: 160989751
• PubChem CID: 1223508

CALCULATED PROPERTIES

• Acid pKa: 17.596556
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.36398
• LogD (pH = 7.4): 4.36398
• Log P: 4.36398
• Molar Refractivity: 84.5648 cm^3
• Polarizability: 33.53318 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false