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

• ChemBase ID: 251339
• Molecular Formular: C18H19ClN2O3S
• Molecular Mass: 378.87306
• Monoisotopic Mass: 378.08049116
• SMILES: c1(c(sc2c1CCCC2)NC(=O)CCl)C(=O)Nc1ccc(cc1)OC
• Canonical SMILES: ClCC(=O)Nc1sc2c(c1C(=O)Nc1ccc(cc1)OC)CCCC2
• InChI: InChI=1S/C18H19ClN2O3S/c1-24-12-8-6-11(7-9-12)20-17(23)16-13-4-2-3-5-14(13)25-18(16)21-15(22)10-19/h6-9H,2-5,10H2,1H3,(H,20,23)(H,21,22)
• InChIKey: DFZDSGDLXFNYBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01176785
• PubChem SID: 164307249
• PubChem CID: 7131699

CALCULATED PROPERTIES

• Acid pKa: 10.102183
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.213635
• LogD (pH = 7.4): 4.2128267
• Log P: 4.213645
• Molar Refractivity: 101.3569 cm^3
• Polarizability: 37.376503 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227 - 229°C
• Hydrophobicity(logP): 4.299

Product Information

• Purity: 95%