ethyl 2-[3-(4-methylpiperazin-1-yl)propanamido]-4-phenylthiophene-3-carboxylate

• ChemBase ID: 279082
• Molecular Formular: C21H27N3O3S
• Molecular Mass: 401.52238
• Monoisotopic Mass: 401.17731274
• SMILES: c1(c(scc1c1ccccc1)NC(=O)CCN1CCN(CC1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(scc1c1ccccc1)NC(=O)CCN1CCN(CC1)C
• InChI: InChI=1S/C21H27N3O3S/c1-3-27-21(26)19-17(16-7-5-4-6-8-16)15-28-20(19)22-18(25)9-10-24-13-11-23(2)12-14-24/h4-8,15H,3,9-14H2,1-2H3,(H,22,25)
• InChIKey: FSEMDLVNGCNLCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[3-(4-methylpiperazin-1-yl)propanamido]-4-phenylthiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-[3-(4-methylpiperazin-1-yl)propanamido]-4-phenylthiophene-3-carboxylate
• Synonyms: ethyl 2-[3-(4-methylpiperazin-1-yl)propanamido]-4-phenylthiophene-3-carboxylate

Database IDs

• MDL Number: MFCD02943515
• PubChem SID: 164334992
• PubChem CID: 4142483

CALCULATED PROPERTIES

• Acid pKa: 10.146912
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0359123
• LogD (pH = 7.4): 2.8045297
• Log P: 3.6759121
• Molar Refractivity: 113.2753 cm^3
• Polarizability: 44.467316 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.147

Product Information

• Purity: 95%