methyl 2-(2-cyanoacetamido)-4-(4-fluorophenyl)thiophene-3-carboxylate

• ChemBase ID: 36925
• Molecular Formular: C15H11FN2O3S
• Molecular Mass: 318.3228432
• Monoisotopic Mass: 318.04744144
• SMILES: c1(c(csc1NC(=O)CC#N)c1ccc(cc1)F)C(=O)OC
• Canonical SMILES: N#CCC(=O)Nc1scc(c1C(=O)OC)c1ccc(cc1)F
• InChI: InChI=1S/C15H11FN2O3S/c1-21-15(20)13-11(9-2-4-10(16)5-3-9)8-22-14(13)18-12(19)6-7-17/h2-5,8H,6H2,1H3,(H,18,19)
• InChIKey: QQXCGYUHUVLFML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-cyanoacetamido)-4-(4-fluorophenyl)thiophene-3-carboxylate
• IUPAC Traditional name: methyl 2-(2-cyanoacetamido)-4-(4-fluorophenyl)thiophene-3-carboxylate
• Synonyms: Methyl 2-[(cyanoacetyl)amino]-4-(4-fluorophenyl)-thiophene-3-carboxylate

Database IDs

• MDL Number: MFCD03396396
• PubChem SID: 161000232
• PubChem CID: 3609861

CALCULATED PROPERTIES

• Polar Surface Area: 79.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 9.927436
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5509603
• LogD (pH = 7.4): 3.5497525
• Log P: 3.5509758
• Molar Refractivity: 79.888 cm^3
• Polarizability: 30.663055 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false