methyl 2-(2-cyanoacetamido)-5-(propan-2-yl)thiophene-3-carboxylate

• ChemBase ID: 36833
• Molecular Formular: C12H14N2O3S
• Molecular Mass: 266.31616
• Monoisotopic Mass: 266.07251332
• SMILES: c1(c(NC(=O)CC#N)sc(c1)C(C)C)C(=O)OC
• Canonical SMILES: N#CCC(=O)Nc1sc(cc1C(=O)OC)C(C)C
• InChI: InChI=1S/C12H14N2O3S/c1-7(2)9-6-8(12(16)17-3)11(18-9)14-10(15)4-5-13/h6-7H,4H2,1-3H3,(H,14,15)
• InChIKey: SLYBYRAXNOUYAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-cyanoacetamido)-5-(propan-2-yl)thiophene-3-carboxylate
• IUPAC Traditional name: methyl 2-(2-cyanoacetamido)-5-isopropylthiophene-3-carboxylate
• Synonyms: Methyl 2-[(cyanoacetyl)amino]-5-isopropylthiophene-3-carboxylate

Database IDs

• MDL Number: MFCD03759393
• PubChem SID: 161000140
• PubChem CID: 3513690

CALCULATED PROPERTIES

• LogD (pH = 5.5): 3.1384852
• LogD (pH = 7.4): 3.137558
• Log P: 3.1384969
• Molar Refractivity: 68.5873 cm^3
• Polarizability: 25.536835 Å^3
• Polar Surface Area: 79.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 10.042463
• H Acceptors: 3
• H Donor: 1

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false