methyl 2-amino-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate

• ChemBase ID: 26326
• Molecular Formular: C12H18N2O3S
• Molecular Mass: 270.34792
• Monoisotopic Mass: 270.10381345
• SMILES: c1(c(c(c(s1)N)C(=O)OC)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1sc(c(c1C)C(=O)OC)N)CC
• InChI: InChI=1S/C12H18N2O3S/c1-5-14(6-2)11(15)9-7(3)8(10(13)18-9)12(16)17-4/h5-6,13H2,1-4H3
• InChIKey: DICZSXYUFPDJKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
• IUPAC Traditional name: methyl 2-amino-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
• Synonyms: Methyl 2-amino-5-[(diethylamino)carbonyl]-4-methylthiophene-3-carboxylate

Database IDs

• MDL Number: MFCD01114979
• PubChem SID: 160989633
• PubChem CID: 869847

CALCULATED PROPERTIES

• Acid pKa: 16.535887
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4017038
• LogD (pH = 7.4): 2.4017038
• Log P: 2.4017038
• Molar Refractivity: 72.2437 cm^3
• Polarizability: 26.608913 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false