methyl 2-amino-4-(4-cyclohexylphenyl)-5-methylthiophene-3-carboxylate

• ChemBase ID: 26463
• Molecular Formular: C19H23NO2S
• Molecular Mass: 329.45642
• Monoisotopic Mass: 329.14494998
• SMILES: c1(c(sc(c1c1ccc(cc1)C1CCCCC1)C)N)C(=O)OC
• Canonical SMILES: COC(=O)c1c(N)sc(c1c1ccc(cc1)C1CCCCC1)C
• InChI: InChI=1S/C19H23NO2S/c1-12-16(17(18(20)23-12)19(21)22-2)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h8-11,13H,3-7,20H2,1-2H3
• InChIKey: JEELCXOZKKIIHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-4-(4-cyclohexylphenyl)-5-methylthiophene-3-carboxylate
• IUPAC Traditional name: methyl 2-amino-4-(4-cyclohexylphenyl)-5-methylthiophene-3-carboxylate
• Synonyms: Methyl 2-amino-4-(4-cyclohexylphenyl)-5-methylthiophene-3-carboxylate

Database IDs

• MDL Number: MFCD01924193
• PubChem SID: 160989770
• PubChem CID: 2756392

CALCULATED PROPERTIES

• Acid pKa: 18.516392
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.1523104
• LogD (pH = 7.4): 6.1523104
• Log P: 6.1523104
• Molar Refractivity: 95.4335 cm^3
• Polarizability: 37.503494 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