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

• ChemBase ID: 26325
• Molecular Formular: C10H14N2O3S
• Molecular Mass: 242.29476
• Monoisotopic Mass: 242.07251332
• SMILES: c1(c(c(c(s1)N)C(=O)OC)C)C(=O)N(C)C
• Canonical SMILES: COC(=O)c1c(N)sc(c1C)C(=O)N(C)C
• InChI: InChI=1S/C10H14N2O3S/c1-5-6(10(14)15-4)8(11)16-7(5)9(13)12(2)3/h11H2,1-4H3
• InChIKey: WDWQGNNCVALKRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01827720
• PubChem SID: 160989632
• PubChem CID: 607757

CALCULATED PROPERTIES

• Acid pKa: 16.543
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6880879
• LogD (pH = 7.4): 1.6880879
• Log P: 1.6880879
• Molar Refractivity: 62.7465 cm^3
• Polarizability: 22.960985 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false