methyl 2-amino-5-methyl-4-[4-(propan-2-yl)phenyl]thiophene-3-carboxylate

• ChemBase ID: 26458
• Molecular Formular: C16H19NO2S
• Molecular Mass: 289.39256
• Monoisotopic Mass: 289.11364985
• SMILES: c1(c(sc(c1c1ccc(cc1)C(C)C)C)N)C(=O)OC
• Canonical SMILES: COC(=O)c1c(N)sc(c1c1ccc(cc1)C(C)C)C
• InChI: InChI=1S/C16H19NO2S/c1-9(2)11-5-7-12(8-6-11)13-10(3)20-15(17)14(13)16(18)19-4/h5-9H,17H2,1-4H3
• InChIKey: CHYRSHHGCCEUHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-5-methyl-4-[4-(propan-2-yl)phenyl]thiophene-3-carboxylate
• IUPAC Traditional name: methyl 2-amino-4-(4-isopropylphenyl)-5-methylthiophene-3-carboxylate
• Synonyms: Methyl 2-amino-4-(4-isopropylphenyl)-5-methylthiophene-3-carboxylate

Database IDs

• CAS Number: 350990-04-4
• MDL Number: MFCD01922070
• PubChem SID: 160989765
• PubChem CID: 903834

CALCULATED PROPERTIES

• Acid pKa: 18.516579
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.28233
• LogD (pH = 7.4): 5.28233
• Log P: 5.28233
• Molar Refractivity: 83.4327 cm^3
• Polarizability: 32.704693 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false