2-(3-chloropropanamido)thiophene-3-carboxamide

• ChemBase ID: 252746
• Molecular Formular: C8H9ClN2O2S
• Molecular Mass: 232.68726
• Monoisotopic Mass: 232.00732622
• SMILES: c1(c(C(=O)N)ccs1)NC(=O)CCCl
• Canonical SMILES: ClCCC(=O)Nc1sccc1C(=O)N
• InChI: InChI=1S/C8H9ClN2O2S/c9-3-1-6(12)11-8-5(7(10)13)2-4-14-8/h2,4H,1,3H2,(H2,10,13)(H,11,12)
• InChIKey: ZVQRKXCWWIVCSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chloropropanamido)thiophene-3-carboxamide
• IUPAC Traditional name: 2-(3-chloropropanamido)thiophene-3-carboxamide
• Synonyms: 2-[(3-chloropropanoyl)amino]thiophene-3-carboxamide

Database IDs

• MDL Number: MFCD08729204
• PubChem SID: 164308656
• PubChem CID: 16227400

CALCULATED PROPERTIES

• Acid pKa: 10.333587
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4323848
• LogD (pH = 7.4): 1.4319106
• Log P: 1.4323909
• Molar Refractivity: 55.7177 cm^3
• Polarizability: 20.562649 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): 0.705

Product Information

• Purity: 95%