3-chloro-N-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)propanamide

• ChemBase ID: 279420
• Molecular Formular: C15H18ClNO3S
• Molecular Mass: 327.82632
• Monoisotopic Mass: 327.06959212
• SMILES: S1(=O)(=O)CC(N(c2cc(c(cc2)C)C)C(=O)CCCl)C=C1
• Canonical SMILES: ClCCC(=O)N(C1C=CS(=O)(=O)C1)c1ccc(c(c1)C)C
• InChI: InChI=1S/C15H18ClNO3S/c1-11-3-4-13(9-12(11)2)17(15(18)5-7-16)14-6-8-21(19,20)10-14/h3-4,6,8-9,14H,5,7,10H2,1-2H3
• InChIKey: CBTPDHJCXJMPRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)propanamide
• IUPAC Traditional name: 3-chloro-N-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)propanamide
• Synonyms: 3-chloro-N-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydro-1$l^{6}-thiophen-3-yl)propanamide

Database IDs

• MDL Number: MFCD20233666
• PubChem SID: 164335330
• PubChem CID: 54595279

CALCULATED PROPERTIES

• Acid pKa: 14.656142
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9724699
• LogD (pH = 7.4): 1.9724699
• Log P: 1.9724699
• Molar Refractivity: 84.033 cm^3
• Polarizability: 33.006107 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): 1.417

Product Information

• Purity: 95%