propan-2-yl 2-(2-chloroacetamido)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

• ChemBase ID: 231572
• Molecular Formular: C15H20ClNO3S
• Molecular Mass: 329.8422
• Monoisotopic Mass: 329.08524219
• SMILES: c1(c(sc2c1CCC(C2)C)NC(=O)CCl)C(=O)OC(C)C
• Canonical SMILES: ClCC(=O)Nc1sc2c(c1C(=O)OC(C)C)CCC(C2)C
• InChI: InChI=1S/C15H20ClNO3S/c1-8(2)20-15(19)13-10-5-4-9(3)6-11(10)21-14(13)17-12(18)7-16/h8-9H,4-7H2,1-3H3,(H,17,18)
• InChIKey: NBJWJGJVEILOQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-(2-chloroacetamido)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• IUPAC Traditional name: isopropyl 2-(2-chloroacetamido)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• Synonyms: 2-(2-Chloro-acetylamino)-6-methyl-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid isopropyl ester

Database IDs

• MDL Number: MFCD02854121
• PubChem SID: 164287482
• PubChem CID: 4339534

CALCULATED PROPERTIES

• Acid pKa: 10.028849
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.9932985
• LogD (pH = 7.4): 4.992342
• Log P: 4.9933105
• Molar Refractivity: 85.1015 cm^3
• Polarizability: 32.22078 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.875

Product Information

• Purity: 95%