ethyl 2-(3-chloropropanamido)-4-(thiophen-2-yl)thiophene-3-carboxylate

• ChemBase ID: 255932
• Molecular Formular: C14H14ClNO3S2
• Molecular Mass: 343.84886
• Monoisotopic Mass: 343.01036299
• SMILES: c1(c(scc1c1sccc1)NC(=O)CCCl)C(=O)OCC
• Canonical SMILES: ClCCC(=O)Nc1scc(c1C(=O)OCC)c1cccs1
• InChI: InChI=1S/C14H14ClNO3S2/c1-2-19-14(18)12-9(10-4-3-7-20-10)8-21-13(12)16-11(17)5-6-15/h3-4,7-8H,2,5-6H2,1H3,(H,16,17)
• InChIKey: RYLAHDPEPLYKDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(3-chloropropanamido)-4-(thiophen-2-yl)thiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-(3-chloropropanamido)-4-(thiophen-2-yl)thiophene-3-carboxylate
• Synonyms: ethyl 2-(3-chloropropanamido)-4-(thiophen-2-yl)thiophene-3-carboxylate

Database IDs

• MDL Number: MFCD09040621
• PubChem SID: 164311842
• PubChem CID: 16228686

CALCULATED PROPERTIES

• Acid pKa: 10.133406
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3663993
• LogD (pH = 7.4): 4.3656473
• Log P: 4.366409
• Molar Refractivity: 85.4393 cm^3
• Polarizability: 33.491997 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.208

Product Information

• Purity: 95%