2-(2-chloroacetamido)-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

• ChemBase ID: 251596
• Molecular Formular: C14H19ClN2O3S
• Molecular Mass: 330.83026
• Monoisotopic Mass: 330.08049116
• SMILES: c1(c(c2c(s1)CCCC2)C(=O)NCCOC)NC(=O)CCl
• Canonical SMILES: COCCNC(=O)c1c(NC(=O)CCl)sc2c1CCCC2
• InChI: InChI=1S/C14H19ClN2O3S/c1-20-7-6-16-13(19)12-9-4-2-3-5-10(9)21-14(12)17-11(18)8-15/h2-8H2,1H3,(H,16,19)(H,17,18)
• InChIKey: FLEXCJZNXYANLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloroacetamido)-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC Traditional name: 2-(2-chloroacetamido)-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• Synonyms: 2-[(chloroacetyl)amino]-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

Database IDs

• MDL Number: MFCD08246116
• PubChem SID: 164307506
• PubChem CID: 9207762

CALCULATED PROPERTIES

• Acid pKa: 10.183857
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9567637
• LogD (pH = 7.4): 2.9560943
• Log P: 2.9567723
• Molar Refractivity: 84.3788 cm^3
• Polarizability: 31.372414 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.59

Product Information

• Purity: 95%