ethyl 2-amino-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate

• ChemBase ID: 26335
• Molecular Formular: C11H16N2O3S
• Molecular Mass: 256.32134
• Monoisotopic Mass: 256.08816338
• SMILES: c1(c(c(c(s1)N)C(=O)OCC)C)C(=O)N(C)C
• Canonical SMILES: CCOC(=O)c1c(N)sc(c1C)C(=O)N(C)C
• InChI: InChI=1S/C11H16N2O3S/c1-5-16-11(15)7-6(2)8(17-9(7)12)10(14)13(3)4/h5,12H2,1-4H3
• InChIKey: VOFMVGKEJXTNCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
• Synonyms: 2-Amino-5-dimethylcarbamoyl-4-methyl-thiophene-3-carboxylic acid ethyl ester; Ethyl 2-amino-5-[(dimethylamino)carbonyl]-4-methylthiophene-3-carboxylate

Database IDs

• CAS Number: 217962-82-8
• MDL Number: MFCD01827721
• PubChem SID: 160989642
• PubChem CID: 735026

CALCULATED PROPERTIES

• Acid pKa: 16.536713
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.044896
• LogD (pH = 7.4): 2.044896
• Log P: 2.044896
• Molar Refractivity: 67.4951 cm^3
• Polarizability: 24.783607 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 1.541

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%