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

• ChemBase ID: 26432
• Molecular Formular: C15H17NO2S
• Molecular Mass: 275.36598
• Monoisotopic Mass: 275.09799979
• SMILES: c1(C(=O)OC(C)C)c(csc1N)c1ccc(cc1)C
• Canonical SMILES: CC(OC(=O)c1c(N)scc1c1ccc(cc1)C)C
• InChI: InChI=1S/C15H17NO2S/c1-9(2)18-15(17)13-12(8-19-14(13)16)11-6-4-10(3)5-7-11/h4-9H,16H2,1-3H3
• InChIKey: ZWJLRSGOEDNXTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01923713
• PubChem SID: 160989739
• PubChem CID: 874630

CALCULATED PROPERTIES

• Acid pKa: 17.59393
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.6782646
• LogD (pH = 7.4): 4.6782646
• Log P: 4.6782646
• Molar Refractivity: 78.3942 cm^3
• Polarizability: 30.944216 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false