methyl 2-amino-4-(4-cyclohexylphenyl)thiophene-3-carboxylate

• ChemBase ID: 26387
• Molecular Formular: C18H21NO2S
• Molecular Mass: 315.42984
• Monoisotopic Mass: 315.12929992
• SMILES: c1(c(csc1N)c1ccc(cc1)C1CCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(N)scc1c1ccc(cc1)C1CCCCC1
• InChI: InChI=1S/C18H21NO2S/c1-21-18(20)16-15(11-22-17(16)19)14-9-7-13(8-10-14)12-5-3-2-4-6-12/h7-12H,2-6,19H2,1H3
• InChIKey: XMKUQQGXRIHGOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01924018
• PubChem SID: 160989694
• PubChem CID: 1371851

CALCULATED PROPERTIES

• Acid pKa: 17.60711
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.506449
• LogD (pH = 7.4): 5.506449
• Log P: 5.506449
• Molar Refractivity: 90.3772 cm^3
• Polarizability: 35.741467 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