propan-2-yl 2-amino-4-[4-(propan-2-yl)phenyl]thiophene-3-carboxylate

• ChemBase ID: 26448
• Molecular Formular: C17H21NO2S
• Molecular Mass: 303.41914
• Monoisotopic Mass: 303.12929992
• SMILES: c1(C(=O)OC(C)C)c(csc1N)c1ccc(cc1)C(C)C
• Canonical SMILES: CC(OC(=O)c1c(N)scc1c1ccc(cc1)C(C)C)C
• InChI: InChI=1S/C17H21NO2S/c1-10(2)12-5-7-13(8-6-12)14-9-21-16(18)15(14)17(19)20-11(3)4/h5-11H,18H2,1-4H3
• InChIKey: XXKWJKZVIMAVKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-amino-4-[4-(propan-2-yl)phenyl]thiophene-3-carboxylate
• IUPAC Traditional name: isopropyl 2-amino-4-(4-isopropylphenyl)thiophene-3-carboxylate
• Synonyms: Isopropyl 2-amino-4-(4-isopropylphenyl)thiophene-3-carboxylate

Database IDs

• MDL Number: MFCD01923355
• PubChem SID: 160989755
• PubChem CID: 3498104

CALCULATED PROPERTIES

• Acid pKa: 17.5933
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.409852
• LogD (pH = 7.4): 5.409852
• Log P: 5.409852
• Molar Refractivity: 87.5438 cm^3
• Polarizability: 34.631046 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false