ethyl 2-(2-chloropropanamido)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

• ChemBase ID: 72371
• Molecular Formular: C15H20ClNO3S
• Molecular Mass: 329.8422
• Monoisotopic Mass: 329.08524219
• SMILES: c1(c(c2c(s1)CC(CC2)C)C(=O)OCC)NC(=O)C(Cl)C
• Canonical SMILES: CCOC(=O)c1c(NC(=O)C(Cl)C)sc2c1CCC(C2)C
• InChI: InChI=1S/C15H20ClNO3S/c1-4-20-15(19)12-10-6-5-8(2)7-11(10)21-14(12)17-13(18)9(3)16/h8-9H,4-7H2,1-3H3,(H,17,18)
• InChIKey: MGZCOZQRUHDERD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-chloropropanamido)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-(2-chloropropanamido)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• Synonyms: Ethyl 2-[(2-chloropropanoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate; 2-(2-Chloro-propionylamino)-6-methyl-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester

Database IDs

• MDL Number: MFCD03965292
• PubChem SID: 162037370
• PubChem CID: 3865887

CALCULATED PROPERTIES

• Acid pKa: 9.981128
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.1454864
• LogD (pH = 7.4): 5.1444187
• Log P: 5.1454997
• Molar Refractivity: 85.1766 cm^3
• Polarizability: 32.221687 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 90 - 93°C
• Hydrophobicity(logP): 5.095

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%