ethyl 3-amino-1-benzothiophene-2-carboxylate

• ChemBase ID: 262870
• Molecular Formular: C11H11NO2S
• Molecular Mass: 221.27554
• Monoisotopic Mass: 221.0510496
• SMILES: c1(sc2c(c1N)cccc2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc2c(c1N)cccc2
• InChI: InChI=1S/C11H11NO2S/c1-2-14-11(13)10-9(12)7-5-3-4-6-8(7)15-10/h3-6H,2,12H2,1H3
• InChIKey: XZSFZYVMRZLUOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-1-benzothiophene-2-carboxylate
• IUPAC Traditional name: ethyl 3-amino-1-benzothiophene-2-carboxylate
• Synonyms: Ethyl 3-aminobenzo[b]thiophene-2-carboxylate; ethyl 3-amino-1-benzothiophene-2-carboxylate

Database IDs

• CAS Number: 34761-09-6
• MDL Number: MFCD00661903
• PubChem SID: 164318780
• PubChem CID: 731510

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.163069
• LogD (pH = 7.4): 3.163069
• Log P: 3.163069
• Molar Refractivity: 60.6565 cm^3
• Polarizability: 23.896862 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.776

Product Information

• Purity: 95%; 97%