ethyl 2-(2-chloroacetamido)-4,5-dimethyl-1-(thiophen-2-ylmethyl)-1H-pyrrole-3-carboxylate

• ChemBase ID: 247762
• Molecular Formular: C16H19ClN2O3S
• Molecular Mass: 354.85166
• Monoisotopic Mass: 354.08049116
• SMILES: c1(c(c(c(n1Cc1sccc1)C)C)C(=O)OCC)NC(=O)CCl
• Canonical SMILES: CCOC(=O)c1c(C)c(n(c1NC(=O)CCl)Cc1cccs1)C
• InChI: InChI=1S/C16H19ClN2O3S/c1-4-22-16(21)14-10(2)11(3)19(9-12-6-5-7-23-12)15(14)18-13(20)8-17/h5-7H,4,8-9H2,1-3H3,(H,18,20)
• InChIKey: PEWMHPVWGWDMOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-chloroacetamido)-4,5-dimethyl-1-(thiophen-2-ylmethyl)-1H-pyrrole-3-carboxylate
• IUPAC Traditional name: ethyl 2-(2-chloroacetamido)-4,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
• Synonyms: ethyl 2-[(chloroacetyl)amino]-4,5-dimethyl-1-(thien-2-ylmethyl)-1H-pyrrole-3-carboxylate

Database IDs

• MDL Number: MFCD06655473
• PubChem SID: 164303672
• PubChem CID: 2560516

CALCULATED PROPERTIES

• Acid pKa: 13.000746
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.5017734
• LogD (pH = 7.4): 4.5017724
• Log P: 4.5017734
• Molar Refractivity: 93.0503 cm^3
• Polarizability: 34.631405 Å^3
• Polar Surface Area: 60.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.302

Product Information

• Purity: 95%