ethyl 2-amino-5-(dimethylcarbamoyl)-4-(morpholin-4-ylmethyl)thiophene-3-carboxylate

• ChemBase ID: 250211
• Molecular Formular: C15H23N3O4S
• Molecular Mass: 341.42582
• Monoisotopic Mass: 341.14092723
• SMILES: c1(c(sc(c1C(=O)OCC)N)C(=O)N(C)C)CN1CCOCC1
• Canonical SMILES: CCOC(=O)c1c(N)sc(c1CN1CCOCC1)C(=O)N(C)C
• InChI: InChI=1S/C15H23N3O4S/c1-4-22-15(20)11-10(9-18-5-7-21-8-6-18)12(23-13(11)16)14(19)17(2)3/h4-9,16H2,1-3H3
• InChIKey: LYVMWQXBOGNVNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-5-(dimethylcarbamoyl)-4-(morpholin-4-ylmethyl)thiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-5-(dimethylcarbamoyl)-4-(morpholin-4-ylmethyl)thiophene-3-carboxylate
• Synonyms: ethyl 2-amino-5-[(dimethylamino)carbonyl]-4-(morpholin-4-ylmethyl)thiophene-3-carboxylate

Database IDs

• MDL Number: MFCD04610165
• PubChem SID: 164306121
• PubChem CID: 2451156

CALCULATED PROPERTIES

• Acid pKa: 16.366308
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1599337
• LogD (pH = 7.4): 1.2530447
• Log P: 1.2543708
• Molar Refractivity: 90.0711 cm^3
• Polarizability: 33.724094 Å^3
• Polar Surface Area: 85.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 0.789

Product Information

• Purity: 95%