ethyl 3-amino-5-(4-phenylphenyl)thiophene-2-carboxylate

• ChemBase ID: 250374
• Molecular Formular: C19H17NO2S
• Molecular Mass: 323.40878
• Monoisotopic Mass: 323.09799979
• SMILES: c1(sc(cc1N)c1ccc(cc1)c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(cc1N)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C19H17NO2S/c1-2-22-19(21)18-16(20)12-17(23-18)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-12H,2,20H2,1H3
• InChIKey: FQTFOVORLZHBBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-5-(4-phenylphenyl)thiophene-2-carboxylate
• IUPAC Traditional name: ethyl 3-amino-5-(4-phenylphenyl)thiophene-2-carboxylate
• Synonyms: ethyl 3-amino-5-(1,1'-biphenyl-4-yl)thiophene-2-carboxylate

Database IDs

• CAS Number: 91076-98-1
• MDL Number: MFCD07345679
• PubChem SID: 164306284
• PubChem CID: 7130995

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.358643
• LogD (pH = 7.4): 5.358643
• Log P: 5.358643
• Molar Refractivity: 94.4787 cm^3
• Polarizability: 38.34312 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): 6.378

Product Information

• Purity: 95%