methyl 2-{2-[4-(2-chloroacetyl)piperazin-1-yl]acetamido}thiophene-3-carboxylate

• ChemBase ID: 81726
• Molecular Formular: C14H18ClN3O4S
• Molecular Mass: 359.82842
• Monoisotopic Mass: 359.07065475
• SMILES: N(c1c(C(=O)OC)ccs1)C(=O)CN1CCN(CC1)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1CCN(CC1)CC(=O)Nc1sccc1C(=O)OC
• InChI: InChI=1S/C14H18ClN3O4S/c1-22-14(21)10-2-7-23-13(10)16-11(19)9-17-3-5-18(6-4-17)12(20)8-15/h2,7H,3-6,8-9H2,1H3,(H,16,19)
• InChIKey: PMFOFTNUWREKOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{2-[4-(2-chloroacetyl)piperazin-1-yl]acetamido}thiophene-3-carboxylate
• IUPAC Traditional name: methyl 2-{2-[4-(2-chloroacetyl)piperazin-1-yl]acetamido}thiophene-3-carboxylate
• Synonyms: methyl 2-({2-[4-(2-chloroacetyl)piperazino]acetyl}amino)thiophene-3-carboxylate

Database IDs

• MDL Number: MFCD01566310
• PubChem SID: 162068845
• PubChem CID: 2777682

CALCULATED PROPERTIES

• Acid pKa: 9.943222
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3004574
• LogD (pH = 7.4): 1.3123767
• Log P: 1.3137273
• Molar Refractivity: 87.7155 cm^3
• Polarizability: 33.384884 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true