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

• ChemBase ID: 26876
• Molecular Formular: C14H18ClNO3S
• Molecular Mass: 315.81562
• Monoisotopic Mass: 315.06959212
• SMILES: c1(c(sc2c1CCCC2)NC(=O)CCl)C(=O)OC(C)C
• Canonical SMILES: ClCC(=O)Nc1sc2c(c1C(=O)OC(C)C)CCCC2
• InChI: InChI=1S/C14H18ClNO3S/c1-8(2)19-14(18)12-9-5-3-4-6-10(9)20-13(12)16-11(17)7-15/h8H,3-7H2,1-2H3,(H,16,17)
• InChIKey: CQZKBYVOSQIULB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03385896
• PubChem SID: 160990183
• PubChem CID: 2369637

CALCULATED PROPERTIES

• Acid pKa: 10.031268
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.7062793
• LogD (pH = 7.4): 4.705328
• Log P: 4.7062917
• Molar Refractivity: 80.5529 cm^3
• Polarizability: 30.39486 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.356

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%