ethyl 3-(piperazin-1-ylmethyl)-1-benzothiophene-2-carboxylate dihydrochloride

• ChemBase ID: 282801
• Molecular Formular: C16H22Cl2N2O2S
• Molecular Mass: 377.32908
• Monoisotopic Mass: 376.07790431
• SMILES: c1(c(sc2c1cccc2)C(=O)OCC)CN1CCNCC1.Cl.Cl
• Canonical SMILES: CCOC(=O)c1sc2c(c1CN1CCNCC1)cccc2.Cl.Cl
• InChI: InChI=1S/C16H20N2O2S.2ClH/c1-2-20-16(19)15-13(11-18-9-7-17-8-10-18)12-5-3-4-6-14(12)21-15;;/h3-6,17H,2,7-11H2,1H3;2*1H
• InChIKey: XGACHGSXAAHHIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(piperazin-1-ylmethyl)-1-benzothiophene-2-carboxylate dihydrochloride
• IUPAC Traditional name: ethyl 3-(piperazin-1-ylmethyl)-1-benzothiophene-2-carboxylate dihydrochloride
• Synonyms: ethyl 3-(piperazin-1-ylmethyl)-1-benzothiophene-2-carboxylate dihydrochloride

Database IDs

• MDL Number: MFCD20731099
• PubChem SID: 180668332
• PubChem CID: 56828019

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.37677178
• LogD (pH = 7.4): 0.9386034
• Log P: 2.7474635
• Molar Refractivity: 85.2542 cm^3
• Polarizability: 34.313267 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.479

Product Information

• Purity: 95%