N-(2-hydroxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

• ChemBase ID: 230001
• Molecular Formular: C11H15NO2S
• Molecular Mass: 225.3073
• Monoisotopic Mass: 225.08234973
• SMILES: c1(sc2c(c1)CCCC2)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1cc2c(s1)CCCC2
• InChI: InChI=1S/C11H15NO2S/c13-6-5-12-11(14)10-7-8-3-1-2-4-9(8)15-10/h7,13H,1-6H2,(H,12,14)
• InChIKey: NDIHTLBDPMZCKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• Synonyms: N-(2-hydroxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

Database IDs

• MDL Number: MFCD06660645
• PubChem SID: 164285911
• PubChem CID: 3865055

CALCULATED PROPERTIES

• Acid pKa: 14.58329
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8550352
• LogD (pH = 7.4): 1.8550352
• Log P: 1.8550352
• Molar Refractivity: 60.6356 cm^3
• Polarizability: 22.64898 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.71

Product Information

• Purity: 95%