ethyl 2-amino-4-[(diethylamino)methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate hydrobromide

• ChemBase ID: 254354
• Molecular Formular: C14H24BrN3O3S
• Molecular Mass: 394.32766
• Monoisotopic Mass: 393.07217464
• SMILES: c1(c(c(sc1C(=O)NC)N)C(=O)OCC)CN(CC)CC.Br
• Canonical SMILES: CCOC(=O)c1c(N)sc(c1CN(CC)CC)C(=O)NC.Br
• InChI: InChI=1S/C14H23N3O3S.BrH/c1-5-17(6-2)8-9-10(14(19)20-7-3)12(15)21-11(9)13(18)16-4;/h5-8,15H2,1-4H3,(H,16,18);1H
• InChIKey: HUUYDYVODLTLDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-4-[(diethylamino)methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate hydrobromide
• IUPAC Traditional name: ethyl 2-amino-4-[(diethylamino)methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate hydrobromide
• Synonyms: ethyl 2-amino-4-[(diethylamino)methyl]-5-[(methylamino)carbonyl]thiophene-3-carboxylate hydrobromide

Database IDs

• MDL Number: MFCD09834103
• PubChem SID: 164310264
• PubChem CID: 45286049

CALCULATED PROPERTIES

• Acid pKa: 13.900241
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.27801582
• LogD (pH = 7.4): 1.7571745
• Log P: 1.9628111
• Molar Refractivity: 85.5971 cm^3
• Polarizability: 31.873413 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.879

Product Information

• Purity: 95%
• Salt Data: HBr