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

• ChemBase ID: 26427
• Molecular Formular: C17H21NO2S
• Molecular Mass: 303.41914
• Monoisotopic Mass: 303.12929992
• SMILES: c1(c(csc1N)c1ccc(cc1)C(C)C)C(=O)OCCC
• Canonical SMILES: CCCOC(=O)c1c(N)scc1c1ccc(cc1)C(C)C
• InChI: InChI=1S/C17H21NO2S/c1-4-9-20-17(19)15-14(10-21-16(15)18)13-7-5-12(6-8-13)11(2)3/h5-8,10-11H,4,9,18H2,1-3H3
• InChIKey: OZYYUUOXEJDNGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02090945
• PubChem SID: 160989734
• PubChem CID: 25218931

CALCULATED PROPERTIES

• Acid pKa: 17.599838
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.5157995
• LogD (pH = 7.4): 5.5157995
• Log P: 5.5157995
• Molar Refractivity: 87.649 cm^3
• Polarizability: 34.631035 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false