propan-2-yl 2-amino-5-(propan-2-yl)thiophene-3-carboxylate

• ChemBase ID: 26526
• Molecular Formular: C11H17NO2S
• Molecular Mass: 227.32318
• Monoisotopic Mass: 227.09799979
• SMILES: c1(c(sc(c1)C(C)C)N)C(=O)OC(C)C
• Canonical SMILES: CC(OC(=O)c1cc(sc1N)C(C)C)C
• InChI: InChI=1S/C11H17NO2S/c1-6(2)9-5-8(10(12)15-9)11(13)14-7(3)4/h5-7H,12H2,1-4H3
• InChIKey: RAYZUUQQCZPSAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-amino-5-(propan-2-yl)thiophene-3-carboxylate
• IUPAC Traditional name: isopropyl 2-amino-5-isopropylthiophene-3-carboxylate
• Synonyms: Isopropyl 2-amino-5-isopropylthiophene-3-carboxylate

Database IDs

• MDL Number: MFCD02375364
• PubChem SID: 160989833
• PubChem CID: 4172258

CALCULATED PROPERTIES

• Acid pKa: 18.469385
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8950663
• LogD (pH = 7.4): 3.8950663
• Log P: 3.8950663
• Molar Refractivity: 62.2687 cm^3
• Polarizability: 23.698387 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