methyl N-[2-(1-benzothiophen-3-yl)ethyl]carbamate

• ChemBase ID: 812681
• Molecular Formular: C12H13NO2S
• Molecular Mass: 235.30212
• Monoisotopic Mass: 235.06669966
• SMILES: C(Cc1csc2c1cccc2)NC(=O)OC
• Canonical SMILES: COC(=O)NCCc1csc2c1cccc2
• InChI: InChI=1S/C12H13NO2S/c1-15-12(14)13-7-6-9-8-16-11-5-3-2-4-10(9)11/h2-5,8H,6-7H2,1H3,(H,13,14)
• InChIKey: YEWUFJSCODLWCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-[2-(1-benzothiophen-3-yl)ethyl]carbamate
• IUPAC Traditional name: methyl N-[2-(1-benzothiophen-3-yl)ethyl]carbamate
• Synonyms: N-METHOXYCARBONYL-2-(THIANAPHTHEN-3-YL)-ETHYLAMINE

CALCULATED PROPERTIES

• Acid pKa: 15.64056
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.701838
• LogD (pH = 7.4): 2.701838
• Log P: 2.701838
• Molar Refractivity: 63.6939 cm^3
• Polarizability: 25.752634 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%