methyl 2-(2-cyanoacetamido)-5-propylthiophene-3-carboxylate

• ChemBase ID: 36817
• Molecular Formular: C12H14N2O3S
• Molecular Mass: 266.31616
• Monoisotopic Mass: 266.07251332
• SMILES: c1(c(NC(=O)CC#N)sc(c1)CCC)C(=O)OC
• Canonical SMILES: N#CCC(=O)Nc1sc(cc1C(=O)OC)CCC
• InChI: InChI=1S/C12H14N2O3S/c1-3-4-8-7-9(12(16)17-2)11(18-8)14-10(15)5-6-13/h7H,3-5H2,1-2H3,(H,14,15)
• InChIKey: IBYVSQHFHWKMHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03759399
• PubChem SID: 161000124
• PubChem CID: 4107402

CALCULATED PROPERTIES

• Acid pKa: 10.0482235
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2960348
• LogD (pH = 7.4): 3.2951198
• Log P: 3.2960465
• Molar Refractivity: 68.7167 cm^3
• Polarizability: 25.536913 Å^3
• Polar Surface Area: 79.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false