ethyl 2-amino-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

• ChemBase ID: 26494
• Molecular Formular: C17H19NO2S
• Molecular Mass: 301.40326
• Monoisotopic Mass: 301.11364985
• SMILES: c1(c(sc2c1CCC(C2)c1ccccc1)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)sc2c1CCC(C2)c1ccccc1
• InChI: InChI=1S/C17H19NO2S/c1-2-20-17(19)15-13-9-8-12(10-14(13)21-16(15)18)11-6-4-3-5-7-11/h3-7,12H,2,8-10,18H2,1H3
• InChIKey: QQEZPAFQKVECBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• Synonyms: Ethyl 2-amino-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Database IDs

• MDL Number: MFCD01993634
• PubChem SID: 160989801
• PubChem CID: 2887430

CALCULATED PROPERTIES

• Acid pKa: 18.56146
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.1065593
• LogD (pH = 7.4): 5.1065593
• Log P: 5.1065593
• Molar Refractivity: 85.8619 cm^3
• Polarizability: 32.383175 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