propan-2-yl 2-amino-5-methyl-4-(4-propylphenyl)thiophene-3-carboxylate

• ChemBase ID: 26487
• Molecular Formular: C18H23NO2S
• Molecular Mass: 317.44572
• Monoisotopic Mass: 317.14494998
• SMILES: c1(c(sc(c1c1ccc(cc1)CCC)C)N)C(=O)OC(C)C
• Canonical SMILES: CCCc1ccc(cc1)c1c(C)sc(c1C(=O)OC(C)C)N
• InChI: InChI=1S/C18H23NO2S/c1-5-6-13-7-9-14(10-8-13)15-12(4)22-17(19)16(15)18(20)21-11(2)3/h7-11H,5-6,19H2,1-4H3
• InChIKey: XMPQSYITFBALHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-amino-5-methyl-4-(4-propylphenyl)thiophene-3-carboxylate
• IUPAC Traditional name: isopropyl 2-amino-5-methyl-4-(4-propylphenyl)thiophene-3-carboxylate
• Synonyms: Isopropyl 2-amino-5-methyl-4-(4-propylphenyl)-thiophene-3-carboxylate

Database IDs

• MDL Number: MFCD02090977
• PubChem SID: 160989794
• PubChem CID: 25218938

CALCULATED PROPERTIES

• Acid pKa: 18.501541
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.2132626
• LogD (pH = 7.4): 6.2132626
• Log P: 6.2132626
• Molar Refractivity: 92.6525 cm^3
• Polarizability: 36.39378 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