methyl 5-carbamoyl-2-(2-cyanoacetamido)-4-methylthiophene-3-carboxylate

• ChemBase ID: 36814
• Molecular Formular: C11H11N3O4S
• Molecular Mass: 281.28774
• Monoisotopic Mass: 281.04702685
• SMILES: c1(c(NC(=O)CC#N)sc(c1C)C(=O)N)C(=O)OC
• Canonical SMILES: N#CCC(=O)Nc1sc(c(c1C(=O)OC)C)C(=O)N
• InChI: InChI=1S/C11H11N3O4S/c1-5-7(11(17)18-2)10(14-6(15)3-4-12)19-8(5)9(13)16/h3H2,1-2H3,(H2,13,16)(H,14,15)
• InChIKey: WTZADDHMMZWFHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-carbamoyl-2-(2-cyanoacetamido)-4-methylthiophene-3-carboxylate
• IUPAC Traditional name: methyl 5-carbamoyl-2-(2-cyanoacetamido)-4-methylthiophene-3-carboxylate
• Synonyms: Methyl 5-(aminocarbonyl)-2-[(cyanoacetyl)amino]-4-methylthiophene-3-carboxylate

Database IDs

• MDL Number: MFCD03759373
• PubChem SID: 161000121
• PubChem CID: 5147446

CALCULATED PROPERTIES

• Acid pKa: 9.783864
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2575281
• LogD (pH = 7.4): 1.2558492
• Log P: 1.2575495
• Molar Refractivity: 68.4391 cm^3
• Polarizability: 24.851366 Å^3
• Polar Surface Area: 122.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false